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]+ 301.05608 166.2
[M+Na]+ 323.03802 177.2
[M-H]- 299.04152 172.9
[M+NH4]+ 318.08262 181.6
[M+K]+ 339.01196 168.9
[M+H-H2O]+ 283.04606 158.4
[M+HCOO]- 345.04700 178.5
[M+CH3COO]- 359.06265 177.9
[M+Na-2H]- 321.02347 166.7
[M]+ 300.04825 169.0
[M]- 300.04935 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.