CID 93612

57269-43-9

Structural Information

Molecular Formula

C₁₆H₂₀N₂O₃

SMILES

CN1CCC2CC1N(C2)C(=O)C3=CC=C(C=C3)CC(=O)O

InChI

InChI=1S/C16H20N2O3/c1-17-7-6-12-8-14(17)18(10-12)16(21)13-4-2-11(3-5-13)9-15(19)20/h2-5,12,14H,6-10H2,1H3,(H,19,20)

InChIKey

LVDCIFZWIXIYMZ-UHFFFAOYSA-N

Compound name

2-[4-(2-methyl-2,7-diazabicyclo[3.2.1]octane-7-carbonyl)phenyl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 288.1474 Da
Monoisotopic Mass: -0.7
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]+	289.154676	168.3
[M+Na]+	311.136618	173.6
[M-H]-	287.140124	169.7
[M+NH4]+	306.181223	183.6
[M+K]+	327.110558	169.9
[M+H-H2O]+	271.144660	160.6
[M+HCOO]-	333.145601	181.3
[M+CH3COO]-	347.161251	200.1
[M+Na-2H]-	309.122066	167.8
[M]+	288.14685142	165.8
[M]-	288.14794858	165.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.