CID 141304

26557-90-4

Structural Information

Molecular Formula
C3H4BrN3
SMILES
CC1=NC(=NN1)Br
InChI
InChI=1S/C3H4BrN3/c1-2-5-3(4)7-6-2/h1H3,(H,5,6,7)
InChIKey
BMTIGKUJWSEHHI-UHFFFAOYSA-N
Compound name
3-bromo-5-methyl-1H-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

69
Patents

160.95886 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.96614 121.4
[M+Na]+ 183.94808 135.3
[M-H]- 159.95158 123.4
[M+NH4]+ 178.99268 143.3
[M+K]+ 199.92202 125.0
[M+H-H2O]+ 143.95612 121.0
[M+HCOO]- 205.95706 141.2
[M+CH3COO]- 219.97271 171.5
[M+Na-2H]- 181.93353 130.3
[M]+ 160.95831 138.7
[M]- 160.95941 138.7
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