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 167.5
[M+Na]+ 323.03802 184.5
[M+NH4]+ 318.08262 177.3
[M+K]+ 339.01196 174.4
[M-H]- 299.04152 173.7
[M+Na-2H]- 321.02347 177.8
[M]+ 300.04825 172.7
[M]- 300.04935 172.7
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.

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No patent data available for this compound.