CID 746392

4-((4-chlorophenyl)thio)-3-methyl-5-phenyl-1h-pyrazole

Structural Information

Molecular Formula
C16H13ClN2S
SMILES
CC1=C(C(=NN1)C2=CC=CC=C2)SC3=CC=C(C=C3)Cl
InChI
InChI=1S/C16H13ClN2S/c1-11-16(20-14-9-7-13(17)8-10-14)15(19-18-11)12-5-3-2-4-6-12/h2-10H,1H3,(H,18,19)
InChIKey
RYCPBVZPROEGIM-UHFFFAOYSA-N
Compound name
4-(4-chlorophenyl)sulfanyl-5-methyl-3-phenyl-1H-pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.0488 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.056076 166.2
[M+Na]+ 323.038018 177.2
[M-H]- 299.041524 172.9
[M+NH4]+ 318.082623 181.6
[M+K]+ 339.011958 168.9
[M+H-H2O]+ 283.046060 158.4
[M+HCOO]- 345.047001 178.5
[M+CH3COO]- 359.062651 177.9
[M+Na-2H]- 321.023466 166.7
[M]+ 300.04825142 169.0
[M]- 300.04934858 169.0
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

No patent data available for this compound.