118694-32-9 (C14F30)

Structural Information

Molecular Formula

SMILES

C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(C(F)(F)F)(C(F)(F)F)F

InChI

InChI=1S/C14F30/c15-1(11(33,34)35,12(36,37)38)3(17,18)5(21,22)7(25,26)9(29,30)10(31,32)8(27,28)6(23,24)4(19,20)2(16,13(39,40)41)14(42,43)44

InChIKey

PCEMNVWCINQDOH-UHFFFAOYSA-N

Compound name

1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-tetracosafluoro-2,11-bis(trifluoromethyl)dodecane

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]+	738.959376	200.1
[M+Na]+	760.941318	203.1
[M-H]-	736.944824	211.2
[M+NH4]+	755.985923	211.5
[M+K]+	776.915258	217.8
[M+H-H2O]+	720.949360	187.2
[M+HCOO]-	782.950301	217.2
[M+CH3COO]-	796.965951	263.9
[M+Na-2H]-	758.926766	203.4
[M]+	737.95155142	197.1
[M]-	737.95264858	197.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

738.959376

200.1

[M+Na]+

760.941318

203.1

[M-H]-

736.944824

211.2

[M+NH4]+

755.985923

211.5

[M+K]+

776.915258

217.8

[M+H-H2O]+

720.949360

187.2

[M+HCOO]-

782.950301

217.2

[M+CH3COO]-

796.965951

263.9

[M+Na-2H]-

758.926766

203.4

[M]+

737.95155142

197.1

[M]-

737.95264858

197.1

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

118694-32-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe