CID 83678637

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

Structural Information

Molecular Formula
C3H3BrClN3
SMILES
CN1C(=NC(=N1)Br)Cl
InChI
InChI=1S/C3H3BrClN3/c1-8-3(5)6-2(4)7-8/h1H3
InChIKey
MKSXLLNJJAZKBB-UHFFFAOYSA-N
Compound name
3-bromo-5-chloro-1-methyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

194.91989 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.92717 124.6
[M+Na]+ 217.90911 140.6
[M-H]- 193.91261 127.9
[M+NH4]+ 212.95371 146.9
[M+K]+ 233.88305 129.2
[M+H-H2O]+ 177.91715 124.5
[M+HCOO]- 239.91809 141.2
[M+CH3COO]- 253.93374 178.7
[M+Na-2H]- 215.89456 133.0
[M]+ 194.91934 145.3
[M]- 194.92044 145.3
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

No patent data available for this compound.