CID 17933414

888014-11-7

Structural Information

Molecular Formula

C₁₂H₁₁NO₂

SMILES

CCC1=NC2=CC=CC=C2C=C1C(=O)O

InChI

InChI=1S/C12H11NO2/c1-2-10-9(12(14)15)7-8-5-3-4-6-11(8)13-10/h3-7H,2H2,1H3,(H,14,15)

InChIKey

VTRUZSBNPFFWIO-UHFFFAOYSA-N

Compound name

2-ethylquinoline-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 27
Patents: 201.07898 Da
Monoisotopic Mass: 2.5
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]+	202.08626	141.9
[M+Na]+	224.06820	150.9
[M-H]-	200.07170	144.2
[M+NH4]+	219.11280	160.4
[M+K]+	240.04214	147.4
[M+H-H2O]+	184.07624	135.3
[M+HCOO]-	246.07718	162.2
[M+CH3COO]-	260.09283	184.2
[M+Na-2H]-	222.05365	148.8
[M]+	201.07843	142.6
[M]-	201.07953	142.6

Literature stripe

literature stripe

Patent stripe

patents stripe