CID 71371139

5-bromo-1-propyl-1h-1,2,4-triazole

Structural Information

Molecular Formula
C5H8BrN3
SMILES
CCCN1C(=NC=N1)Br
InChI
InChI=1S/C5H8BrN3/c1-2-3-9-5(6)7-4-8-9/h4H,2-3H2,1H3
InChIKey
XWVHCGNAOYDRTE-UHFFFAOYSA-N
Compound name
5-bromo-1-propyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

188.99016 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.997436 129.2
[M+Na]+ 211.979378 142.8
[M-H]- 187.982884 132.2
[M+NH4]+ 207.023983 150.8
[M+K]+ 227.953318 132.9
[M+H-H2O]+ 171.987420 128.4
[M+HCOO]- 233.988361 149.8
[M+CH3COO]- 248.004011 179.7
[M+Na-2H]- 209.964826 137.7
[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

patents stripe