PubChemLite - 102199-30-4 (C21H22N2O6S)

Structural Information

Molecular Formula

SMILES

CC(=CCOC(=O)C/C=C(/C1=CSC(=N1)NC(=O)OCC2=CC=CC=C2)\C(=O)O)C

InChI

InChI=1S/C21H22N2O6S/c1-14(2)10-11-28-18(24)9-8-16(19(25)26)17-13-30-20(22-17)23-21(27)29-12-15-6-4-3-5-7-15/h3-8,10,13H,9,11-12H2,1-2H3,(H,25,26)(H,22,23,27)/b16-8-

InChIKey

QSJNRPJXKFDFPH-PXNMLYILSA-N

Compound name

(Z)-5-(3-methylbut-2-enoxy)-5-oxo-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]pent-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]+	431.12712	203.8
[M+Na]+	453.10906	206.0
[M-H]-	429.11256	207.0
[M+NH4]+	448.15366	212.5
[M+K]+	469.08300	202.6
[M+H-H2O]+	413.11710	195.3
[M+HCOO]-	475.11804	216.8
[M+CH3COO]-	489.13369	222.2
[M+Na-2H]-	451.09451	198.2
[M]+	430.11929	208.3
[M]-	430.12039	208.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.12712

203.8

[M+Na]+

453.10906

206.0

[M-H]-

429.11256

207.0

[M+NH4]+

448.15366

212.5

[M+K]+

469.08300

202.6

[M+H-H2O]+

413.11710

195.3

[M+HCOO]-

475.11804

216.8

[M+CH3COO]-

489.13369

222.2

[M+Na-2H]-

451.09451

198.2

[M]+

430.11929

208.3

[M]-

430.12039

208.3

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

102199-30-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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