PubChemLite - 1016456-76-0 (C23H19ClN4O5S)

Structural Information

Molecular Formula

SMILES

CN1C(=O)C2=CC=CC=C2C(=N1)CC(=O)NC3=C(C=CC(=C3)S(=O)(=O)NC4=CC(=CC=C4)Cl)O

InChI

InChI=1S/C23H19ClN4O5S/c1-28-23(31)18-8-3-2-7-17(18)19(26-28)13-22(30)25-20-12-16(9-10-21(20)29)34(32,33)27-15-6-4-5-14(24)11-15/h2-12,27,29H,13H2,1H3,(H,25,30)

InChIKey

CLWDCBBEVQRZLY-UHFFFAOYSA-N

Compound name

N-[5-[(3-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide

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]+	499.08376	212.7
[M+Na]+	521.06570	221.3
[M-H]-	497.06920	220.0
[M+NH4]+	516.11030	217.7
[M+K]+	537.03964	214.2
[M+H-H2O]+	481.07374	203.0
[M+HCOO]-	543.07468	222.2
[M+CH3COO]-	557.09033	239.1
[M+Na-2H]-	519.05115	217.2
[M]+	498.07593	218.7
[M]-	498.07703	218.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.08376

212.7

[M+Na]+

521.06570

221.3

[M-H]-

497.06920

220.0

[M+NH4]+

516.11030

217.7

[M+K]+

537.03964

214.2

[M+H-H2O]+

481.07374

203.0

[M+HCOO]-

543.07468

222.2

[M+CH3COO]-

557.09033

239.1

[M+Na-2H]-

519.05115

217.2

[M]+

498.07593

218.7

[M]-

498.07703

218.7

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

1016456-76-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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