CID 487964

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

Structural Information

Molecular Formula
C16H15N3O5S3
SMILES
C1=CC=C(C=C1)C(NC2=CC=C(C=C2)S(=O)(=O)NC3=NC=CS3)S(=O)(=O)O
InChI
InChI=1S/C16H15N3O5S3/c20-26(21,19-16-17-10-11-25-16)14-8-6-13(7-9-14)18-15(27(22,23)24)12-4-2-1-3-5-12/h1-11,15,18H,(H,17,19)(H,22,23,24)
InChIKey
XZPBOKCVVXDOBX-UHFFFAOYSA-N
Compound name
phenyl-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]methanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

425.0174 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.02468 195.4
[M+Na]+ 448.00662 201.5
[M-H]- 424.01012 200.9
[M+NH4]+ 443.05122 204.0
[M+K]+ 463.98056 193.7
[M+H-H2O]+ 408.01466 188.3
[M+HCOO]- 470.01560 202.1
[M+CH3COO]- 484.03125 217.2
[M+Na-2H]- 445.99207 200.8
[M]+ 425.01685 196.0
[M]- 425.01795 196.0
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.