CID 127239989

3-bromo-1-methyl-1h-1,2,4-triazol-5-amine

Structural Information

Molecular Formula
C3H5BrN4
SMILES
CN1C(=NC(=N1)Br)N
InChI
InChI=1S/C3H5BrN4/c1-8-3(5)6-2(4)7-8/h1H3,(H2,5,6,7)
InChIKey
KXUVBUJQRLQSMU-UHFFFAOYSA-N
Compound name
5-bromo-2-methyl-1,2,4-triazol-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

175.96976 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.97704 124.3
[M+Na]+ 198.95898 138.5
[M-H]- 174.96248 127.4
[M+NH4]+ 194.00358 145.9
[M+K]+ 214.93292 128.2
[M+H-H2O]+ 158.96702 123.1
[M+HCOO]- 220.96796 145.8
[M+CH3COO]- 234.98361 178.8
[M+Na-2H]- 196.94443 132.4
[M]+ 175.96921 141.9
[M]- 175.97031 141.9
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