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]+ 239.04042 149.3
[M+Na]+ 261.02236 160.9
[M-H]- 237.02586 153.2
[M+NH4]+ 256.06696 167.7
[M+K]+ 276.99630 154.4
[M+H-H2O]+ 221.03040 143.1
[M+HCOO]- 283.03134 161.7
[M+CH3COO]- 297.04699 162.2
[M+Na-2H]- 259.00781 149.9
[M]+ 238.03259 152.6
[M]- 238.03369 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.