PubChemLite - Dtxsid901348628 (C13H8F15NO4S)

Structural Information

Molecular Formula

SMILES

C(C(C(=O)O)N)S/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

InChI

InChI=1S/C13H8F15NO4S/c14-7(15,4(1-5(30)31)34-2-3(29)6(32)33)8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)28/h1,3H,2,29H2,(H,30,31)(H,32,33)/b4-1-

InChIKey

CZJVLTRNGMEDJV-RJRFIUFISA-N

Compound name

(Z)-3-(2-amino-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]+	560.00075	180.5
[M+Na]+	581.98269	184.9
[M-H]-	557.98619	189.5
[M+NH4]+	577.02729	189.2
[M+K]+	597.95663	192.7
[M+H-H2O]+	541.99073	169.6
[M+HCOO]-	603.99167	187.3
[M+CH3COO]-	618.00732	241.5
[M+Na-2H]-	579.96814	176.7
[M]+	558.99292	175.5
[M]-	558.99402	175.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

560.00075

180.5

[M+Na]+

581.98269

184.9

[M-H]-

557.98619

189.5

[M+NH4]+

577.02729

189.2

[M+K]+

597.95663

192.7

[M+H-H2O]+

541.99073

169.6

[M+HCOO]-

603.99167

187.3

[M+CH3COO]-

618.00732

241.5

[M+Na-2H]-

579.96814

176.7

[M]+

558.99292

175.5

[M]-

558.99402

175.5

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

Dtxsid901348628

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe