CID 2812287

Chembl370526

Structural Information

Molecular Formula
C13H13N3O3S
SMILES
C1=CC=C(C=C1)NC(=O)NC2=CC(=CC=C2)S(=O)(=O)N
InChI
InChI=1S/C13H13N3O3S/c14-20(18,19)12-8-4-7-11(9-12)16-13(17)15-10-5-2-1-3-6-10/h1-9H,(H2,14,18,19)(H2,15,16,17)
InChIKey
BXGWKSJDQKSXDR-UHFFFAOYSA-N
Compound name
1-phenyl-3-(3-sulfamoylphenyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

94
Patents

291.06775 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.075026 162.4
[M+Na]+ 314.056968 168.5
[M-H]- 290.060474 168.6
[M+NH4]+ 309.101573 176.6
[M+K]+ 330.030908 164.0
[M+H-H2O]+ 274.065010 154.4
[M+HCOO]- 336.065951 182.7
[M+CH3COO]- 350.081601 202.3
[M+Na-2H]- 312.042416 167.8
[M]+ 291.06720142 161.2
[M]- 291.06829858 161.2
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