CID 487962

Phenyl-[4-(pyrimidin-2-ylsulfamoyl)anilino]methanesulfonic acid

Structural Information

Molecular Formula
C17H16N4O5S2
SMILES
C1=CC=C(C=C1)C(NC2=CC=C(C=C2)S(=O)(=O)NC3=NC=CC=N3)S(=O)(=O)O
InChI
InChI=1S/C17H16N4O5S2/c22-27(23,21-17-18-11-4-12-19-17)15-9-7-14(8-10-15)20-16(28(24,25)26)13-5-2-1-3-6-13/h1-12,16,20H,(H,18,19,21)(H,24,25,26)
InChIKey
ZKQBOCIMYHZHKG-UHFFFAOYSA-N
Compound name
phenyl-[4-(pyrimidin-2-ylsulfamoyl)anilino]methanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.0562 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.06348 191.3
[M+Na]+ 443.04542 196.8
[M-H]- 419.04892 196.1
[M+NH4]+ 438.09002 196.7
[M+K]+ 459.01936 189.9
[M+H-H2O]+ 403.05346 182.0
[M+HCOO]- 465.05440 201.0
[M+CH3COO]- 479.07005 218.7
[M+Na-2H]- 441.03087 199.0
[M]+ 420.05565 191.8
[M]- 420.05675 191.8
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.