PubChemLite - Dtxsid601348700 (C15H10F15NO5S)

Structural Information

Molecular Formula

SMILES

CC(=O)NC(CS/C(=C\C(=O)O)/C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O

InChI

InChI=1S/C15H10F15NO5S/c1-4(32)31-5(8(35)36)3-37-6(2-7(33)34)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)30/h2,5H,3H2,1H3,(H,31,32)(H,33,34)(H,35,36)/b6-2-

InChIKey

FNIJOVPNZJKRGN-KXFIGUGUSA-N

Compound name

(Z)-3-(2-acetamido-2-carboxyethyl)sulfanyl-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodec-2-enoic 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]+	602.01128	194.8
[M+Na]+	623.99322	199.5
[M-H]-	599.99672	206.1
[M+NH4]+	619.03782	206.6
[M+K]+	639.96716	208.2
[M+H-H2O]+	584.00126	184.7
[M+HCOO]-	646.00220	199.9
[M+CH3COO]-	660.01785	247.8
[M+Na-2H]-	621.97867	190.5
[M]+	601.00345	190.7
[M]-	601.00455	190.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

602.01128

194.8

[M+Na]+

623.99322

199.5

[M-H]-

599.99672

206.1

[M+NH4]+

619.03782

206.6

[M+K]+

639.96716

208.2

[M+H-H2O]+

584.00126

184.7

[M+HCOO]-

646.00220

199.9

[M+CH3COO]-

660.01785

247.8

[M+Na-2H]-

621.97867

190.5

[M]+

601.00345

190.7

[M]-

601.00455

190.7

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

Dtxsid601348700

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe