PubChemLite - N:2 ftacr n=13 (C20H11F27O2)

Structural Information

Molecular Formula

SMILES

CC(=C)CC(=O)OCCC(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C20H11F27O2/c1-6(2)5-7(48)49-4-3-8(21,22)9(23,24)10(25,26)11(27,28)12(29,30)13(31,32)14(33,34)15(35,36)16(37,38)17(39,40)18(41,42)19(43,44)20(45,46)47/h1,3-5H2,2H3

InChIKey

TUPHKPNNQLAGOA-UHFFFAOYSA-N

Compound name

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-heptacosafluoropentadecyl 3-methylbut-3-enoate

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]+	797.04008	221.9
[M+Na]+	819.02202	225.2
[M-H]-	795.02552	234.9
[M+NH4]+	814.06662	236.3
[M+K]+	834.99596	241.0
[M+H-H2O]+	779.03006	208.8
[M+HCOO]-	841.03100	235.5
[M+CH3COO]-	855.04665	272.5
[M+Na-2H]-	817.00747	222.0
[M]+	796.03225	220.0
[M]-	796.03335	220.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

797.04008

221.9

[M+Na]+

819.02202

225.2

[M-H]-

795.02552

234.9

[M+NH4]+

814.06662

236.3

[M+K]+

834.99596

241.0

[M+H-H2O]+

779.03006

208.8

[M+HCOO]-

841.03100

235.5

[M+CH3COO]-

855.04665

272.5

[M+Na-2H]-

817.00747

222.0

[M]+

796.03225

220.0

[M]-

796.03335

220.0

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

N:2 ftacr n=13

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe