CID 43081708

170488-18-3

Structural Information

Molecular Formula

C₁₅H₁₆N₂O₃S

SMILES

CSCCC(C(=O)O)NC(=O)C1=NC2=CC=CC=C2C=C1

InChI

InChI=1S/C15H16N2O3S/c1-21-9-8-13(15(19)20)17-14(18)12-7-6-10-4-2-3-5-11(10)16-12/h2-7,13H,8-9H2,1H3,(H,17,18)(H,19,20)

InChIKey

KOZNFOKLLSBCEU-UHFFFAOYSA-N

Compound name

4-methylsulfanyl-2-(quinoline-2-carbonylamino)butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 6
Patents: 304.08817 Da
Monoisotopic Mass: 2.4
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]+	305.09545	167.7
[M+Na]+	327.07739	172.9
[M-H]-	303.08089	168.8
[M+NH4]+	322.12199	181.4
[M+K]+	343.05133	168.9
[M+H-H2O]+	287.08543	160.2
[M+HCOO]-	349.08637	181.0
[M+CH3COO]-	363.10202	203.2
[M+Na-2H]-	325.06284	169.7
[M]+	304.08762	170.0
[M]-	304.08872	170.0

Literature stripe

literature stripe

Patent stripe

patents stripe