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

18
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 196.0
[M+Na]+ 435.05407 205.9
[M-H]- 411.05757 205.9
[M+NH4]+ 430.09867 206.0
[M+K]+ 451.02801 197.9
[M+H-H2O]+ 395.06211 187.0
[M+HCOO]- 457.06305 205.8
[M+CH3COO]- 471.07870 205.7
[M+Na-2H]- 433.03952 196.1
[M]+ 412.06430 199.3
[M]- 412.06540 199.3
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