CID 83681505

3-bromo-5h,6h,7h,8h,9h-[1,2,4]triazolo[4,3-a]azepine

Structural Information

Molecular Formula
C7H10BrN3
SMILES
C1CCC2=NN=C(N2CC1)Br
InChI
InChI=1S/C7H10BrN3/c8-7-10-9-6-4-2-1-3-5-11(6)7/h1-5H2
InChIKey
XHYFKXLYHPYMOO-UHFFFAOYSA-N
Compound name
3-bromo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

215.00581 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.01309 134.2
[M+Na]+ 237.99503 144.7
[M-H]- 213.99853 138.6
[M+NH4]+ 233.03963 154.1
[M+K]+ 253.96897 137.9
[M+H-H2O]+ 198.00307 132.3
[M+HCOO]- 260.00401 150.9
[M+CH3COO]- 274.01966 148.1
[M+Na-2H]- 235.98048 141.8
[M]+ 215.00526 147.0
[M]- 215.00636 147.0
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.