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]+ 216.013086 134.2
[M+Na]+ 237.995028 144.7
[M-H]- 213.998534 138.6
[M+NH4]+ 233.039633 154.1
[M+K]+ 253.968968 137.9
[M+H-H2O]+ 198.003070 132.3
[M+HCOO]- 260.004011 150.9
[M+CH3COO]- 274.019661 148.1
[M+Na-2H]- 235.980476 141.8
[M]+ 215.00526142 147.0
[M]- 215.00635858 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.