CID 83681504

3-bromo-5h,6h,7h-pyrrolo[2,1-c][1,2,4]triazole

Structural Information

Molecular Formula
C5H6BrN3
SMILES
C1CC2=NN=C(N2C1)Br
InChI
InChI=1S/C5H6BrN3/c6-5-8-7-4-2-1-3-9(4)5/h1-3H2
InChIKey
BTPCIRMLTUIDND-UHFFFAOYSA-N
Compound name
3-bromo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

186.9745 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.98178 131.3
[M+Na]+ 209.96372 145.2
[M-H]- 185.96722 135.4
[M+NH4]+ 205.00832 155.5
[M+K]+ 225.93766 135.9
[M+H-H2O]+ 169.97176 130.9
[M+HCOO]- 231.97270 151.4
[M+CH3COO]- 245.98835 147.3
[M+Na-2H]- 207.94917 138.6
[M]+ 186.97395 149.4
[M]- 186.97505 149.4
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.