CID 723106

4-[(4-chlorophenyl)thio]-3,5-dimethyl-1h-pyrazole

Structural Information

Molecular Formula
C11H11ClN2S
SMILES
CC1=C(C(=NN1)C)SC2=CC=C(C=C2)Cl
InChI
InChI=1S/C11H11ClN2S/c1-7-11(8(2)14-13-7)15-10-5-3-9(12)4-6-10/h3-6H,1-2H3,(H,13,14)
InChIKey
FABJXTYEJRKXNN-UHFFFAOYSA-N
Compound name
4-(4-chlorophenyl)sulfanyl-3,5-dimethyl-1H-pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

238.03314 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.040416 149.3
[M+Na]+ 261.022358 160.9
[M-H]- 237.025864 153.2
[M+NH4]+ 256.066963 167.7
[M+K]+ 276.996298 154.4
[M+H-H2O]+ 221.030400 143.1
[M+HCOO]- 283.031341 161.7
[M+CH3COO]- 297.046991 162.2
[M+Na-2H]- 259.007806 149.9
[M]+ 238.03259142 152.6
[M]- 238.03368858 152.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.