CID 23005969

4-(2-chloroethyl)-1,3,5-trimethyl-1h-pyrazole

Structural Information

Molecular Formula
C8H13ClN2
SMILES
CC1=C(C(=NN1C)C)CCCl
InChI
InChI=1S/C8H13ClN2/c1-6-8(4-5-9)7(2)11(3)10-6/h4-5H2,1-3H3
InChIKey
NQZGXXBRNUEZES-UHFFFAOYSA-N
Compound name
4-(2-chloroethyl)-1,3,5-trimethylpyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

172.07672 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.08400 135.5
[M+Na]+ 195.06594 146.8
[M-H]- 171.06944 136.8
[M+NH4]+ 190.11054 156.7
[M+K]+ 211.03988 143.3
[M+H-H2O]+ 155.07398 129.6
[M+HCOO]- 217.07492 153.7
[M+CH3COO]- 231.09057 181.1
[M+Na-2H]- 193.05139 139.1
[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

No patent data available for this compound.