CID 4806

Phthalylsulfathiazole

Structural Information

Molecular Formula
C17H13N3O5S2
SMILES
C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)S(=O)(=O)NC3=NC=CS3)C(=O)O
InChI
InChI=1S/C17H13N3O5S2/c21-15(13-3-1-2-4-14(13)16(22)23)19-11-5-7-12(8-6-11)27(24,25)20-17-18-9-10-26-17/h1-10H,(H,18,20)(H,19,21)(H,22,23)
InChIKey
PBMSWVPMRUJMPE-UHFFFAOYSA-N
Compound name
2-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

117
References

2892
Patents

403.02966 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.036936 189.7
[M+Na]+ 426.018878 195.8
[M-H]- 402.022384 196.8
[M+NH4]+ 421.063483 199.4
[M+K]+ 441.992818 189.9
[M+H-H2O]+ 386.026920 181.9
[M+HCOO]- 448.027861 202.1
[M+CH3COO]- 462.043511 216.5
[M+Na-2H]- 424.004326 192.0
[M]+ 403.02911142 191.7
[M]- 403.03020858 191.7
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