CID 2837484

4-(3,5-diphenyl-4,5-dihydro-pyrazol-1-yl)-benzenesulfonic acid

Structural Information

Molecular Formula
C21H18N2O3S
SMILES
C1C(N(N=C1C2=CC=CC=C2)C3=CC=C(C=C3)S(=O)(=O)O)C4=CC=CC=C4
InChI
InChI=1S/C21H18N2O3S/c24-27(25,26)19-13-11-18(12-14-19)23-21(17-9-5-2-6-10-17)15-20(22-23)16-7-3-1-4-8-16/h1-14,21H,15H2,(H,24,25,26)
InChIKey
YWAOCPLEJJCYHC-UHFFFAOYSA-N
Compound name
4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

378.10382 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.11110 189.1
[M+Na]+ 401.09304 197.6
[M-H]- 377.09654 198.7
[M+NH4]+ 396.13764 199.3
[M+K]+ 417.06698 190.6
[M+H-H2O]+ 361.10108 179.7
[M+HCOO]- 423.10202 203.6
[M+CH3COO]- 437.11767 198.9
[M+Na-2H]- 399.07849 190.3
[M]+ 378.10327 189.7
[M]- 378.10437 189.7
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.