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

9
Patents

375.05252 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.059796 182.4
[M+Na]+ 398.041738 190.4
[M-H]- 374.045244 188.0
[M+NH4]+ 393.086343 193.6
[M+K]+ 414.015678 186.0
[M+H-H2O]+ 358.049780 175.1
[M+HCOO]- 420.050721 196.6
[M+CH3COO]- 434.066371 206.7
[M+Na-2H]- 396.027186 186.0
[M]+ 375.05197142 184.1
[M]- 375.05306858 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