CID 4385380

26192-69-8

Structural Information

Molecular Formula
C15H14N2O3S
SMILES
C1CN(N=C1C2=CC=CC=C2)C3=CC=C(C=C3)S(=O)(=O)O
InChI
InChI=1S/C15H14N2O3S/c18-21(19,20)14-8-6-13(7-9-14)17-11-10-15(16-17)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,19,20)
InChIKey
DUSPLQXMCZZRMJ-UHFFFAOYSA-N
Compound name
4-(5-phenyl-3,4-dihydropyrazol-2-yl)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.0725 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.07978 168.0
[M+Na]+ 325.06172 177.0
[M-H]- 301.06522 174.7
[M+NH4]+ 320.10632 181.7
[M+K]+ 341.03566 171.7
[M+H-H2O]+ 285.06976 160.1
[M+HCOO]- 347.07070 183.3
[M+CH3COO]- 361.08635 179.2
[M+Na-2H]- 323.04717 170.4
[M]+ 302.07195 168.9
[M]- 302.07305 168.9
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.