CID 4962676

1-[4-(chloromethyl)phenyl]-3,5-dimethyl-1h-pyrazole hydrochloride

Structural Information

Molecular Formula
C12H13ClN2
SMILES
CC1=CC(=NN1C2=CC=C(C=C2)CCl)C
InChI
InChI=1S/C12H13ClN2/c1-9-7-10(2)15(14-9)12-5-3-11(8-13)4-6-12/h3-7H,8H2,1-2H3
InChIKey
UGYPAKPLVBBMRT-UHFFFAOYSA-N
Compound name
1-[4-(chloromethyl)phenyl]-3,5-dimethylpyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

220.07672 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.083996 147.5
[M+Na]+ 243.065938 158.6
[M-H]- 219.069444 152.0
[M+NH4]+ 238.110543 166.4
[M+K]+ 259.039878 153.2
[M+H-H2O]+ 203.073980 140.0
[M+HCOO]- 265.074921 165.9
[M+CH3COO]- 279.090571 161.0
[M+Na-2H]- 241.051386 151.3
[M]+ 220.07617142 150.7
[M]- 220.07726858 150.7
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.

Patent stripe

No patent data available for this compound.