CID 45791233

5-bromo-3-cyclopropyl-1h-1,2,4-triazole

Structural Information

Molecular Formula
C5H6BrN3
SMILES
C1CC1C2=NC(=NN2)Br
InChI
InChI=1S/C5H6BrN3/c6-5-7-4(8-9-5)3-1-2-3/h3H,1-2H2,(H,7,8,9)
InChIKey
CWTBMXDHWRHCQT-UHFFFAOYSA-N
Compound name
3-bromo-5-cyclopropyl-1H-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

186.9745 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.981776 136.6
[M+Na]+ 209.963718 151.6
[M-H]- 185.967224 142.1
[M+NH4]+ 205.008323 152.9
[M+K]+ 225.937658 139.3
[M+H-H2O]+ 169.971760 135.2
[M+HCOO]- 231.972701 156.3
[M+CH3COO]- 245.988351 151.3
[M+Na-2H]- 207.949166 144.0
[M]+ 186.97395142 154.7
[M]- 186.97504858 154.7
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