CID 84333

14295-72-8

Structural Information

Molecular Formula
C16H15ClN2O2S
SMILES
CS(=O)(=O)C1=CC=C(C=C1)N2CCC(=N2)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C16H15ClN2O2S/c1-22(20,21)15-8-6-14(7-9-15)19-11-10-16(18-19)12-2-4-13(17)5-3-12/h2-9H,10-11H2,1H3
InChIKey
PEQYZILRIJSUBO-UHFFFAOYSA-N
Compound name
5-(4-chlorophenyl)-2-(4-methylsulfonylphenyl)-3,4-dihydropyrazole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

58
Patents

334.0543 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.06158 176.1
[M+Na]+ 357.04352 186.9
[M-H]- 333.04702 184.3
[M+NH4]+ 352.08812 190.6
[M+K]+ 373.01746 180.2
[M+H-H2O]+ 317.05156 168.3
[M+HCOO]- 379.05250 187.6
[M+CH3COO]- 393.06815 187.6
[M+Na-2H]- 355.02897 176.9
[M]+ 334.05375 180.2
[M]- 334.05485 180.2
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