CID 45493723

141831-72-3

Structural Information

Molecular Formula
C5H8BrN3
SMILES
CC(C)C1=NC(=NN1)Br
InChI
InChI=1S/C5H8BrN3/c1-3(2)4-7-5(6)9-8-4/h3H,1-2H3,(H,7,8,9)
InChIKey
AKCNQAAURKMZIJ-UHFFFAOYSA-N
Compound name
3-bromo-5-propan-2-yl-1H-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

188.99016 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.99744 131.1
[M+Na]+ 211.97938 143.9
[M-H]- 187.98288 132.9
[M+NH4]+ 207.02398 151.9
[M+K]+ 227.95332 133.5
[M+H-H2O]+ 171.98742 130.4
[M+HCOO]- 233.98836 149.3
[M+CH3COO]- 248.00401 177.9
[M+Na-2H]- 209.96483 137.8
[M]+ 188.98961 148.5
[M]- 188.99071 148.5
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