N:2 ftspras n=6 (C17H9F25O2S)

Structural Information

Molecular Formula

SMILES

C(CSCCC(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)C(=O)O

InChI

InChI=1S/C17H9F25O2S/c18-6(19,2-4-45-3-1-5(43)44)7(20,21)8(22,23)9(24,25)10(26,27)11(28,29)12(30,31)13(32,33)14(34,35)15(36,37)16(38,39)17(40,41)42/h1-4H2,(H,43,44)

InChIKey

AZVVNQQEEGZMJW-UHFFFAOYSA-N

Compound name

3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-pentacosafluorotetradecylsulfanyl)propanoic 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]+	752.999706	211.4
[M+Na]+	774.981648	212.5
[M-H]-	750.985154	219.8
[M+NH4]+	770.026253	222.2
[M+K]+	790.955588	228.0
[M+H-H2O]+	734.989690	197.3
[M+HCOO]-	796.990631	225.2
[M+CH3COO]-	811.006281	266.2
[M+Na-2H]-	772.967096	209.7
[M]+	751.99188142	210.4
[M]-	751.99297858	210.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

752.999706

211.4

[M+Na]+

774.981648

212.5

[M-H]-

750.985154

219.8

[M+NH4]+

770.026253

222.2

[M+K]+

790.955588

228.0

[M+H-H2O]+

734.989690

197.3

[M+HCOO]-

796.990631

225.2

[M+CH3COO]-

811.006281

266.2

[M+Na-2H]-

772.967096

209.7

[M]+

751.99188142

210.4

[M]-

751.99297858

210.4

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

N:2 ftspras n=6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe