CID 13624271

111340-37-5

Structural Information

Molecular Formula
C5H8BrN3
SMILES
CC(C)N1C(=NC=N1)Br
InChI
InChI=1S/C5H8BrN3/c1-4(2)9-5(6)7-3-8-9/h3-4H,1-2H3
InChIKey
HEYZCRUOGYRTFE-UHFFFAOYSA-N
Compound name
5-bromo-1-propan-2-yl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

188.99016 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.997436 129.9
[M+Na]+ 211.979378 143.1
[M-H]- 187.982884 133.0
[M+NH4]+ 207.023983 151.4
[M+K]+ 227.953318 133.6
[M+H-H2O]+ 171.987420 129.0
[M+HCOO]- 233.988361 149.5
[M+CH3COO]- 248.004011 180.4
[M+Na-2H]- 209.964826 137.2
[M]+ 188.98961142 149.0
[M]- 188.99070858 149.0
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

No patent data available for this compound.