CID 86280646

Alofanib

Structural Information

Molecular Formula
C19H15N3O6S
SMILES
CC1=CC(=C(C=C1C2=CN=CC=C2)NS(=O)(=O)C3=CC=CC(=C3)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C19H15N3O6S/c1-12-8-18(22(25)26)17(10-16(12)14-5-3-7-20-11-14)21-29(27,28)15-6-2-4-13(9-15)19(23)24/h2-11,21H,1H3,(H,23,24)
InChIKey
QUQGQIASFYWKAB-UHFFFAOYSA-N
Compound name
3-[(4-methyl-2-nitro-5-pyridin-3-ylphenyl)sulfamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

74
Patents

413.06815 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.07543 190.5
[M+Na]+ 436.05737 195.5
[M-H]- 412.06087 197.9
[M+NH4]+ 431.10197 197.0
[M+K]+ 452.03131 186.2
[M+H-H2O]+ 396.06541 184.9
[M+HCOO]- 458.06635 206.8
[M+CH3COO]- 472.08200 215.0
[M+Na-2H]- 434.04282 196.5
[M]+ 413.06760 190.3
[M]- 413.06870 190.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe