CID 5276972

Schembl11948639

Structural Information

Molecular Formula

C₁₉H₁₇NO₄

SMILES

C1=CC=C(C=C1)CC2=CC3=C(C=C2)N(C=C(C3=O)C(=O)O)CCO

InChI

InChI=1S/C19H17NO4/c21-9-8-20-12-16(19(23)24)18(22)15-11-14(6-7-17(15)20)10-13-4-2-1-3-5-13/h1-7,11-12,21H,8-10H2,(H,23,24)

InChIKey

NNFYVCXXTFQCIH-UHFFFAOYSA-N

Compound name

6-benzyl-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 12
Patents: 323.11575 Da
Monoisotopic Mass: 0.9
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]+	324.12303	174.1
[M+Na]+	346.10497	182.4
[M-H]-	322.10847	178.1
[M+NH4]+	341.14957	186.5
[M+K]+	362.07891	176.8
[M+H-H2O]+	306.11301	165.4
[M+HCOO]-	368.11395	192.2
[M+CH3COO]-	382.12960	205.0
[M+Na-2H]-	344.09042	177.8
[M]+	323.11520	175.7
[M]-	323.11630	175.7

Literature stripe

literature stripe

Patent stripe

patents stripe