PubChemLite - Dtxsid901348616 (C13H10F15NO3S)

Structural Information

Molecular Formula

SMILES

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)\SCC(C(=O)O)N)O

InChI

InChI=1S/C13H10F15NO3S/c14-7(15,5(1-2-30)33-3-4(29)6(31)32)8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)28/h1,4,30H,2-3,29H2,(H,31,32)/b5-1-

InChIKey

WNBZOPWRFRMUKM-KTAJNNJTSA-N

Compound name

2-amino-3-[(Z)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-1-hydroxydec-2-en-3-yl]sulfanylpropanoic 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]+	546.02144	178.9
[M+Na]+	568.00338	182.9
[M-H]-	544.00688	185.5
[M+NH4]+	563.04798	185.4
[M+K]+	583.97732	190.6
[M+H-H2O]+	528.01142	167.5
[M+HCOO]-	590.01236	187.3
[M+CH3COO]-	604.02801	239.9
[M+Na-2H]-	565.98883	174.7
[M]+	545.01361	173.8
[M]-	545.01471	173.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

546.02144

178.9

[M+Na]+

568.00338

182.9

[M-H]-

544.00688

185.5

[M+NH4]+

563.04798

185.4

[M+K]+

583.97732

190.6

[M+H-H2O]+

528.01142

167.5

[M+HCOO]-

590.01236

187.3

[M+CH3COO]-

604.02801

239.9

[M+Na-2H]-

565.98883

174.7

[M]+

545.01361

173.8

[M]-

545.01471

173.8

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

Dtxsid901348616

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe