CID 97617076

3-(chloromethyl)-1-propyl-1h-pyrazole

Structural Information

Molecular Formula
C7H11ClN2
SMILES
CCCN1C=CC(=N1)CCl
InChI
InChI=1S/C7H11ClN2/c1-2-4-10-5-3-7(6-8)9-10/h3,5H,2,4,6H2,1H3
InChIKey
NUWVUPMTMSOMQG-UHFFFAOYSA-N
Compound name
3-(chloromethyl)-1-propylpyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

158.06108 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.06836 131.7
[M+Na]+ 181.05030 141.5
[M-H]- 157.05380 132.4
[M+NH4]+ 176.09490 152.8
[M+K]+ 197.02424 138.3
[M+H-H2O]+ 141.05834 125.2
[M+HCOO]- 203.05928 150.2
[M+CH3COO]- 217.07493 175.9
[M+Na-2H]- 179.03575 137.2
[M]+ 158.06053 134.5
[M]- 158.06163 134.5
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.