CID 2059994

5-(3-amino-5-oxo-2-pyrazolin-1-yl)-2-phenoxybenzenesulfonic acid

Structural Information

Molecular Formula
C15H13N3O5S
SMILES
C1C(=NN(C1=O)C2=CC(=C(C=C2)OC3=CC=CC=C3)S(=O)(=O)O)N
InChI
InChI=1S/C15H13N3O5S/c16-14-9-15(19)18(17-14)10-6-7-12(13(8-10)24(20,21)22)23-11-4-2-1-3-5-11/h1-8H,9H2,(H2,16,17)(H,20,21,22)
InChIKey
ZZSAILZSWKPTCT-UHFFFAOYSA-N
Compound name
5-(3-amino-5-oxo-4H-pyrazol-1-yl)-2-phenoxybenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

35
Patents

347.0576 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.06488 177.0
[M+Na]+ 370.04682 186.2
[M-H]- 346.05032 183.7
[M+NH4]+ 365.09142 188.3
[M+K]+ 386.02076 181.3
[M+H-H2O]+ 330.05486 168.9
[M+HCOO]- 392.05580 193.0
[M+CH3COO]- 406.07145 206.0
[M+Na-2H]- 368.03227 178.6
[M]+ 347.05705 179.1
[M]- 347.05815 179.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe