CID 162345285

Ns00133577

Structural Information

Molecular Formula

C₁₅H₁₆ClNO₄

SMILES

C1CC2(C(C(CC1N2)OC(=O)C3=CC=CC=C3)C(=O)O)Cl

InChI

InChI=1S/C15H16ClNO4/c16-15-7-6-10(17-15)8-11(12(15)13(18)19)21-14(20)9-4-2-1-3-5-9/h1-5,10-12,17H,6-8H2,(H,18,19)

InChIKey

LMXRZGKAWDWZLM-UHFFFAOYSA-N

Compound name

3-benzoyloxy-1-chloro-8-azabicyclo[3.2.1]octane-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 309.07678 Da
Monoisotopic Mass: -0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	310.084056	168.4
[M+Na]+	332.065998	174.7
[M-H]-	308.069504	170.0
[M+NH4]+	327.110603	186.2
[M+K]+	348.039938	169.5
[M+H-H2O]+	292.074040	163.1
[M+HCOO]-	354.074981	177.4
[M+CH3COO]-	368.090631	196.2
[M+Na-2H]-	330.051446	169.9
[M]+	309.07623142	166.9
[M]-	309.07732858	166.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.