CID 13764853

1-(2-chloroethyl)-3-methyl-1h-pyrazole

Structural Information

Molecular Formula
C6H9ClN2
SMILES
CC1=NN(C=C1)CCCl
InChI
InChI=1S/C6H9ClN2/c1-6-2-4-9(8-6)5-3-7/h2,4H,3,5H2,1H3
InChIKey
AURQGZNPLSCBKR-UHFFFAOYSA-N
Compound name
1-(2-chloroethyl)-3-methylpyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

144.04543 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.05271 127.0
[M+Na]+ 167.03465 137.3
[M-H]- 143.03815 127.9
[M+NH4]+ 162.07925 148.7
[M+K]+ 183.00859 134.4
[M+H-H2O]+ 127.04269 120.7
[M+HCOO]- 189.04363 145.9
[M+CH3COO]- 203.05928 172.9
[M+Na-2H]- 165.02010 133.1
[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