CID 165640307

2742660-08-6

Structural Information

Molecular Formula
C9H11BrN2O2
SMILES
C1CCC2=C(N=C(N2CC1)Br)C(=O)O
InChI
InChI=1S/C9H11BrN2O2/c10-9-11-7(8(13)14)6-4-2-1-3-5-12(6)9/h1-5H2,(H,13,14)
InChIKey
DRAABSTYCXBOPJ-UHFFFAOYSA-N
Compound name
3-bromo-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

258.0004 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.00768 145.1
[M+Na]+ 280.98962 154.7
[M-H]- 256.99312 149.7
[M+NH4]+ 276.03422 164.0
[M+K]+ 296.96356 148.0
[M+H-H2O]+ 240.99766 144.3
[M+HCOO]- 302.99860 160.5
[M+CH3COO]- 317.01425 190.2
[M+Na-2H]- 278.97507 149.7
[M]+ 257.99985 158.1
[M]- 258.00095 158.1
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.