CID 143398

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

Structural Information

Molecular Formula
C3H4ClN3
SMILES
CN1C(=NC=N1)Cl
InChI
InChI=1S/C3H4ClN3/c1-7-3(4)5-2-6-7/h2H,1H3
InChIKey
NAUJAPIAZAJWLN-UHFFFAOYSA-N
Compound name
5-chloro-1-methyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

117.00938 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 118.01666 117.3
[M+Na]+ 139.99860 128.8
[M-H]- 116.00210 117.2
[M+NH4]+ 135.04320 138.6
[M+K]+ 155.97254 126.7
[M+H-H2O]+ 100.00664 110.5
[M+HCOO]- 162.00758 135.7
[M+CH3COO]- 176.02323 166.8
[M+Na-2H]- 137.98405 124.8
[M]+ 117.00883 119.1
[M]- 117.00993 119.1
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