CID 137498769

1-butyl-5-(chloromethyl)-1h-pyrazole

Structural Information

Molecular Formula
C8H13ClN2
SMILES
CCCCN1C(=CC=N1)CCl
InChI
InChI=1S/C8H13ClN2/c1-2-3-6-11-8(7-9)4-5-10-11/h4-5H,2-3,6-7H2,1H3
InChIKey
WRIGYJDNWGXDLH-UHFFFAOYSA-N
Compound name
1-butyl-5-(chloromethyl)pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

172.07672 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.08400 136.3
[M+Na]+ 195.06594 145.7
[M-H]- 171.06944 136.9
[M+NH4]+ 190.11054 156.9
[M+K]+ 211.03988 142.3
[M+H-H2O]+ 155.07398 129.6
[M+HCOO]- 217.07492 154.5
[M+CH3COO]- 231.09057 178.9
[M+Na-2H]- 193.05139 141.3
[M]+ 172.07617 139.5
[M]- 172.07727 139.5
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

patents stripe