CID 363212

Nsc627890

Structural Information

Molecular Formula
C21H15N3O6S
SMILES
C1=CC=C2C(=C1)C(=CN=NS(=O)(=O)C3=CC(=C(C=C3)O)C(=O)O)C4=CC=CC=C4N2O
InChI
InChI=1S/C21H15N3O6S/c25-20-10-9-13(11-16(20)21(26)27)31(29,30)23-22-12-17-14-5-1-3-7-18(14)24(28)19-8-4-2-6-15(17)19/h1-12,25,28H,(H,26,27)
InChIKey
UBADJRMJFHMSCU-UHFFFAOYSA-N
Compound name
2-hydroxy-5-[(10-hydroxyacridin-9-ylidene)methyldiazenyl]sulfonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

437.06815 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.07543 195.8
[M+Na]+ 460.05737 202.9
[M-H]- 436.06087 201.3
[M+NH4]+ 455.10197 204.3
[M+K]+ 476.03131 197.8
[M+H-H2O]+ 420.06541 186.9
[M+HCOO]- 482.06635 209.0
[M+CH3COO]- 496.08200 229.2
[M+Na-2H]- 458.04282 202.6
[M]+ 437.06760 198.7
[M]- 437.06870 198.7
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.