CID 13103100

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

Structural Information

Molecular Formula
C5H8ClN3
SMILES
CC1=NN(C(=N1)CCl)C
InChI
InChI=1S/C5H8ClN3/c1-4-7-5(3-6)9(2)8-4/h3H2,1-2H3
InChIKey
PDVSHBCOEGYRQB-UHFFFAOYSA-N
Compound name
5-(chloromethyl)-1,3-dimethyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

62
Patents

145.04068 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 146.04796 126.4
[M+Na]+ 168.02990 138.0
[M-H]- 144.03340 126.4
[M+NH4]+ 163.07450 147.0
[M+K]+ 184.00384 135.3
[M+H-H2O]+ 128.03794 119.6
[M+HCOO]- 190.03888 144.2
[M+CH3COO]- 204.05453 173.9
[M+Na-2H]- 166.01535 132.1
[M]+ 145.04013 129.3
[M]- 145.04123 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