CID 3634072

478250-42-9

Structural Information

Molecular Formula
C16H13N3O6S
SMILES
C1=CC=C(C=C1)C(=O)NC2=NN(C(=O)C2(O)S(=O)(=O)O)C3=CC=CC=C3
InChI
InChI=1S/C16H13N3O6S/c20-13(11-7-3-1-4-8-11)17-14-16(22,26(23,24)25)15(21)19(18-14)12-9-5-2-6-10-12/h1-10,22H,(H,17,18,20)(H,23,24,25)
InChIKey
WTFGMAMOGGWVRQ-UHFFFAOYSA-N
Compound name
3-benzamido-4-hydroxy-5-oxo-1-phenylpyrazole-4-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

375.05252 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.05980 180.5
[M+Na]+ 398.04174 190.2
[M+NH4]+ 393.08634 185.5
[M+K]+ 414.01568 185.8
[M-H]- 374.04524 181.3
[M+Na-2H]- 396.02719 188.0
[M]+ 375.05197 182.3
[M]- 375.05307 182.3
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

patents stripe