PubChemLite - N:2 ftseas n=5 (C14H7F21O2S)

Structural Information

Molecular Formula

SMILES

C(CSCC(=O)O)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

InChI

InChI=1S/C14H7F21O2S/c15-5(16,1-2-38-3-4(36)37)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)11(27,28)12(29,30)13(31,32)14(33,34)35/h1-3H2,(H,36,37)

InChIKey

YBSSUWWBMCSIPR-UHFFFAOYSA-N

Compound name

2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecylsulfanyl)acetic acid

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]+	638.99043	193.3
[M+Na]+	660.97237	195.4
[M-H]-	636.97587	199.8
[M+NH4]+	656.01697	202.9
[M+K]+	676.94631	208.3
[M+H-H2O]+	620.98041	180.4
[M+HCOO]-	682.98135	208.5
[M+CH3COO]-	696.99700	253.5
[M+Na-2H]-	658.95782	191.0
[M]+	637.98260	192.5
[M]-	637.98370	192.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

638.99043

193.3

[M+Na]+

660.97237

195.4

[M-H]-

636.97587

199.8

[M+NH4]+

656.01697

202.9

[M+K]+

676.94631

208.3

[M+H-H2O]+

620.98041

180.4

[M+HCOO]-

682.98135

208.5

[M+CH3COO]-

696.99700

253.5

[M+Na-2H]-

658.95782

191.0

[M]+

637.98260

192.5

[M]-

637.98370

192.5

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

N:2 ftseas n=5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe