CID 281361

Nsc134144

Structural Information

Molecular Formula
C22H17N5O5S
SMILES
CC1=NC(=NC=C1)NS(=O)(=O)C2=CC=C(C=C2)N=NC3=CC4=CC=CC=C4C(=C3O)C(=O)O
InChI
InChI=1S/C22H17N5O5S/c1-13-10-11-23-22(24-13)27-33(31,32)16-8-6-15(7-9-16)25-26-18-12-14-4-2-3-5-17(14)19(20(18)28)21(29)30/h2-12,28H,1H3,(H,29,30)(H,23,24,27)
InChIKey
JZLPUVLJTQAKEQ-UHFFFAOYSA-N
Compound name
2-hydroxy-3-[[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]diazenyl]naphthalene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

463.09503 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.10231 205.3
[M+Na]+ 486.08425 212.5
[M-H]- 462.08775 213.6
[M+NH4]+ 481.12885 210.5
[M+K]+ 502.05819 207.0
[M+H-H2O]+ 446.09229 194.2
[M+HCOO]- 508.09323 221.9
[M+CH3COO]- 522.10888 238.9
[M+Na-2H]- 484.06970 212.6
[M]+ 463.09448 209.0
[M]- 463.09558 209.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.