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]+ 259.007676 145.1
[M+Na]+ 280.989618 154.7
[M-H]- 256.993124 149.7
[M+NH4]+ 276.034223 164.0
[M+K]+ 296.963558 148.0
[M+H-H2O]+ 240.997660 144.3
[M+HCOO]- 302.998601 160.5
[M+CH3COO]- 317.014251 190.2
[M+Na-2H]- 278.975066 149.7
[M]+ 257.99985142 158.1
[M]- 258.00094858 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.