CID 458723

7-(4-bromophenyl)-4-ethyl-6-oxo-7-azabicyclo[3.2.1]oct-2-ene-8-carboxylic acid

Structural Information

Molecular Formula
C16H16BrNO3
SMILES
CCC1C=CC2C(C1C(=O)N2C3=CC=C(C=C3)Br)C(=O)O
InChI
InChI=1S/C16H16BrNO3/c1-2-9-3-8-12-14(16(20)21)13(9)15(19)18(12)11-6-4-10(17)5-7-11/h3-9,12-14H,2H2,1H3,(H,20,21)
InChIKey
ODWKUAQPBJRTJP-UHFFFAOYSA-N
Compound name
6-(4-bromophenyl)-2-ethyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.03137 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.03865 175.2
[M+Na]+ 372.02059 186.1
[M-H]- 348.02409 181.5
[M+NH4]+ 367.06519 193.8
[M+K]+ 387.99453 174.1
[M+H-H2O]+ 332.02863 174.9
[M+HCOO]- 394.02957 189.8
[M+CH3COO]- 408.04522 207.9
[M+Na-2H]- 370.00604 176.5
[M]+ 349.03082 193.6
[M]- 349.03192 193.6
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.