CID 4961270

5-(chloromethyl)-1,3-dimethyl-1h-pyrazole

Structural Information

Molecular Formula
C6H9ClN2
SMILES
CC1=NN(C(=C1)CCl)C
InChI
InChI=1S/C6H9ClN2/c1-5-3-6(4-7)9(2)8-5/h3H,4H2,1-2H3
InChIKey
SGEZKPNUNBVVLB-UHFFFAOYSA-N
Compound name
5-(chloromethyl)-1,3-dimethylpyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

341
Patents

144.04543 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.05271 126.6
[M+Na]+ 167.03465 137.8
[M-H]- 143.03815 127.9
[M+NH4]+ 162.07925 148.6
[M+K]+ 183.00859 134.9
[M+H-H2O]+ 127.04269 120.7
[M+HCOO]- 189.04363 145.5
[M+CH3COO]- 203.05928 174.0
[M+Na-2H]- 165.02010 132.0
[M]+ 144.04488 129.5
[M]- 144.04598 129.5
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

patents stripe