CID 15040020

1-(3-chloropropyl)-1h-pyrazole

Structural Information

Molecular Formula
C6H9ClN2
SMILES
C1=CN(N=C1)CCCCl
InChI
InChI=1S/C6H9ClN2/c7-3-1-5-9-6-2-4-8-9/h2,4,6H,1,3,5H2
InChIKey
CJBKSGFNWDNDDV-UHFFFAOYSA-N
Compound name
1-(3-chloropropyl)pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

144.04543 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.05271 127.3
[M+Na]+ 167.03465 136.6
[M-H]- 143.03815 127.8
[M+NH4]+ 162.07925 148.6
[M+K]+ 183.00859 133.7
[M+H-H2O]+ 127.04269 120.7
[M+HCOO]- 189.04363 146.1
[M+CH3COO]- 203.05928 171.9
[M+Na-2H]- 165.02010 134.0
[M]+ 144.04488 129.4
[M]- 144.04598 129.4
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

patents stripe