CID 139923

3-chloro-5-methyl-1h-1,2,4-triazole

Structural Information

Molecular Formula
C3H4ClN3
SMILES
CC1=NC(=NN1)Cl
InChI
InChI=1S/C3H4ClN3/c1-2-5-3(4)7-6-2/h1H3,(H,5,6,7)
InChIKey
AEDKVRCTAMEXHJ-UHFFFAOYSA-N
Compound name
3-chloro-5-methyl-1H-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

70
Patents

117.00938 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 118.01666 118.2
[M+Na]+ 139.99860 129.3
[M-H]- 116.00210 116.7
[M+NH4]+ 135.04320 138.8
[M+K]+ 155.97254 126.2
[M+H-H2O]+ 100.00664 111.7
[M+HCOO]- 162.00758 135.2
[M+CH3COO]- 176.02323 164.1
[M+Na-2H]- 137.98405 125.2
[M]+ 117.00883 118.1
[M]- 117.00993 118.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe