CID 71757615

3-(chloromethyl)-5-methyl-4-propyl-4h-1,2,4-triazole hydrochloride

Structural Information

Molecular Formula
C7H12ClN3
SMILES
CCCN1C(=NN=C1CCl)C
InChI
InChI=1S/C7H12ClN3/c1-3-4-11-6(2)9-10-7(11)5-8/h3-5H2,1-2H3
InChIKey
CMRBAFJSNDABKP-UHFFFAOYSA-N
Compound name
3-(chloromethyl)-5-methyl-4-propyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

173.07198 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.079256 135.7
[M+Na]+ 196.061198 146.4
[M-H]- 172.064704 135.3
[M+NH4]+ 191.105803 155.1
[M+K]+ 212.035138 143.1
[M+H-H2O]+ 156.069240 128.4
[M+HCOO]- 218.070181 152.8
[M+CH3COO]- 232.085831 179.8
[M+Na-2H]- 194.046646 140.3
[M]+ 173.07143142 139.3
[M]- 173.07252858 139.3
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.