CID 143393

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

101
Patents

117.00938 Da
Monoisotopic Mass

0.1
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

No literature data available for this compound.

Patent stripe

patents stripe