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

literature stripe

Patent stripe

patents stripe