CID 23462358

3-(chloromethyl)-4,5-dimethyl-4h-1,2,4-triazole

Structural Information

Molecular Formula
C5H8ClN3
SMILES
CC1=NN=C(N1C)CCl
InChI
InChI=1S/C5H8ClN3/c1-4-7-8-5(3-6)9(4)2/h3H2,1-2H3
InChIKey
LSWIXGUFXFSQHS-UHFFFAOYSA-N
Compound name
3-(chloromethyl)-4,5-dimethyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

90
Patents

145.04068 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 146.047956 126.4
[M+Na]+ 168.029898 138.0
[M-H]- 144.033404 126.4
[M+NH4]+ 163.074503 147.0
[M+K]+ 184.003838 135.3
[M+H-H2O]+ 128.037940 119.6
[M+HCOO]- 190.038881 144.2
[M+CH3COO]- 204.054531 173.9
[M+Na-2H]- 166.015346 132.1
[M]+ 145.04013142 129.3
[M]- 145.04122858 129.3
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

patents stripe