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

5
Patents

188.99016 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.997436 131.1
[M+Na]+ 211.979378 143.9
[M-H]- 187.982884 132.9
[M+NH4]+ 207.023983 151.9
[M+K]+ 227.953318 133.5
[M+H-H2O]+ 171.987420 130.4
[M+HCOO]- 233.988361 149.3
[M+CH3COO]- 248.004011 177.9
[M+Na-2H]- 209.964826 137.8
[M]+ 188.98961142 148.5
[M]- 188.99070858 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