CID 170409

40691-09-6

Structural Information

Molecular Formula
C21H17ClN2O3S
SMILES
C1C(N(N=C1C2=CC=C(C=C2)Cl)C3=CC=C(C=C3)S(=O)(=O)O)C4=CC=CC=C4
InChI
InChI=1S/C21H17ClN2O3S/c22-17-8-6-15(7-9-17)20-14-21(16-4-2-1-3-5-16)24(23-20)18-10-12-19(13-11-18)28(25,26)27/h1-13,21H,14H2,(H,25,26,27)
InChIKey
DNEVQXXTGYPYTA-UHFFFAOYSA-N
Compound name
4-[5-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

412.06485 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.07213 195.1
[M+Na]+ 435.05407 211.6
[M+NH4]+ 430.09867 202.6
[M+K]+ 451.02801 203.0
[M-H]- 411.05757 201.3
[M+Na-2H]- 433.03952 205.8
[M]+ 412.06430 200.2
[M]- 412.06540 200.2
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