Dtxsid601348986 (C28H14F34N2O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)NC(=O)OCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)NC(=O)OCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C28H14F34N2O4/c1-8-2-3-9(63-11(65)68-7-14(31,32)16(35,36)18(39,40)20(43,44)22(47,48)24(51,52)26(55,56)28(60,61)62)6-10(8)64-12(66)67-5-4-13(29,30)15(33,34)17(37,38)19(41,42)21(45,46)23(49,50)25(53,54)27(57,58)59/h2-3,6H,4-5,7H2,1H3,(H,63,65)(H,64,66)

InChIKey

MBMZYCPDXPPEHK-UHFFFAOYSA-N

Compound name

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl N-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxycarbonylamino)-4-methylphenyl]carbamate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	1089.048276	250.1
[M+Na]+	1111.030218	253.2
[M-H]-	1087.033724	266.6
[M+NH4]+	1106.074823	263.8
[M+K]+	1127.004158	268.1
[M+H-H2O]+	1071.038260	237.2
[M+HCOO]-	1133.039201	261.5
[M+CH3COO]-	1147.054851	290.5
[M+Na-2H]-	1109.015666	251.2
[M]+	1088.04045142	244.8
[M]-	1088.04154858	244.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1089.048276

250.1

[M+Na]+

1111.030218

253.2

[M-H]-

1087.033724

266.6

[M+NH4]+

1106.074823

263.8

[M+K]+

1127.004158

268.1

[M+H-H2O]+

1071.038260

237.2

[M+HCOO]-

1133.039201

261.5

[M+CH3COO]-

1147.054851

290.5

[M+Na-2H]-

1109.015666

251.2

[M]+

1088.04045142

244.8

[M]-

1088.04154858

244.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Dtxsid601348986

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe