PubChemLite - 72152-88-6 (C23H22N4O6S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)N(C(=C1C#N)O)CCCOC)N=NC2=CC=C(C=C2)S(=O)(=O)OC3=CC=CC=C3

InChI

InChI=1S/C23H22N4O6S/c1-16-20(15-24)22(28)27(13-6-14-32-2)23(29)21(16)26-25-17-9-11-19(12-10-17)34(30,31)33-18-7-4-3-5-8-18/h3-5,7-12,28H,6,13-14H2,1-2H3

InChIKey

AWTUFJWRDKTBAJ-UHFFFAOYSA-N

Compound name

phenyl 4-[[5-cyano-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridin-3-yl]diazenyl]benzenesulfonate

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]+	483.13328	222.7
[M+Na]+	505.11522	231.9
[M-H]-	481.11872	230.3
[M+NH4]+	500.15982	227.9
[M+K]+	521.08916	226.9
[M+H-H2O]+	465.12326	205.0
[M+HCOO]-	527.12420	237.9
[M+CH3COO]-	541.13985	247.5
[M+Na-2H]-	503.10067	223.5
[M]+	482.12545	225.1
[M]-	482.12655	225.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.13328

222.7

[M+Na]+

505.11522

231.9

[M-H]-

481.11872

230.3

[M+NH4]+

500.15982

227.9

[M+K]+

521.08916

226.9

[M+H-H2O]+

465.12326

205.0

[M+HCOO]-

527.12420

237.9

[M+CH3COO]-

541.13985

247.5

[M+Na-2H]-

503.10067

223.5

[M]+

482.12545

225.1

[M]-

482.12655

225.1

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

72152-88-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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