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

45
Patents

186.9745 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.98178 136.6
[M+Na]+ 209.96372 151.6
[M-H]- 185.96722 142.1
[M+NH4]+ 205.00832 152.9
[M+K]+ 225.93766 139.3
[M+H-H2O]+ 169.97176 135.2
[M+HCOO]- 231.97270 156.3
[M+CH3COO]- 245.98835 151.3
[M+Na-2H]- 207.94917 144.0
[M]+ 186.97395 154.7
[M]- 186.97505 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