CID 10114082

Schembl5642728

Structural Information

Molecular Formula
C24H20Cl2N2S
SMILES
CC1=NN(C(=C1CCC2=CC=CC=C2)SC3=CC(=CC(=C3)Cl)Cl)C4=CC=CC=C4
InChI
InChI=1S/C24H20Cl2N2S/c1-17-23(13-12-18-8-4-2-5-9-18)24(28(27-17)21-10-6-3-7-11-21)29-22-15-19(25)14-20(26)16-22/h2-11,14-16H,12-13H2,1H3
InChIKey
TZFNTMLGNKIZGC-UHFFFAOYSA-N
Compound name
5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-phenyl-4-(2-phenylethyl)pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

438.07242 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.07970 203.6
[M+Na]+ 461.06164 214.6
[M-H]- 437.06514 213.4
[M+NH4]+ 456.10624 214.4
[M+K]+ 477.03558 204.4
[M+H-H2O]+ 421.06968 193.6
[M+HCOO]- 483.07062 210.7
[M+CH3COO]- 497.08627 213.0
[M+Na-2H]- 459.04709 200.4
[M]+ 438.07187 210.3
[M]- 438.07297 210.3
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