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 182.4
[M+Na]+ 398.04174 190.4
[M-H]- 374.04524 188.0
[M+NH4]+ 393.08634 193.6
[M+K]+ 414.01568 186.0
[M+H-H2O]+ 358.04978 175.1
[M+HCOO]- 420.05072 196.6
[M+CH3COO]- 434.06637 206.7
[M+Na-2H]- 396.02719 186.0
[M]+ 375.05197 184.1
[M]- 375.05307 184.1
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