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]+ 221.08400 147.5
[M+Na]+ 243.06594 158.6
[M-H]- 219.06944 152.0
[M+NH4]+ 238.11054 166.4
[M+K]+ 259.03988 153.2
[M+H-H2O]+ 203.07398 140.0
[M+HCOO]- 265.07492 165.9
[M+CH3COO]- 279.09057 161.0
[M+Na-2H]- 241.05139 151.3
[M]+ 220.07617 150.7
[M]- 220.07727 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.