CID 13630086

3-chloro-1-methyl-1h-pyrazole

Structural Information

Molecular Formula
C4H5ClN2
SMILES
CN1C=CC(=N1)Cl
InChI
InChI=1S/C4H5ClN2/c1-7-3-2-4(5)6-7/h2-3H,1H3
InChIKey
GWZMWAZUCSGVLQ-UHFFFAOYSA-N
Compound name
3-chloro-1-methylpyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

308
Patents

116.01413 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 117.021406 117.6
[M+Na]+ 139.003348 128.7
[M-H]- 115.006854 118.9
[M+NH4]+ 134.047953 140.4
[M+K]+ 154.977288 126.4
[M+H-H2O]+ 99.011390 111.8
[M+HCOO]- 161.012331 137.1
[M+CH3COO]- 175.027981 166.9
[M+Na-2H]- 136.988796 124.8
[M]+ 116.01358142 119.4
[M]- 116.01467858 119.4
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