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]+ 161.966136 121.4
[M+Na]+ 183.948078 135.3
[M-H]- 159.951584 123.4
[M+NH4]+ 178.992683 143.3
[M+K]+ 199.922018 125.0
[M+H-H2O]+ 143.956120 121.0
[M+HCOO]- 205.957061 141.2
[M+CH3COO]- 219.972711 171.5
[M+Na-2H]- 181.933526 130.3
[M]+ 160.95831142 138.7
[M]- 160.95940858 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