CID 2120057

2-({[(2,4-dimethylphenyl)carbamoyl]methyl}sulfanyl)acetic acid

Structural Information

Molecular Formula

C₁₂H₁₅NO₃S

SMILES

CC1=CC(=C(C=C1)NC(=O)CSCC(=O)O)C

InChI

InChI=1S/C12H15NO3S/c1-8-3-4-10(9(2)5-8)13-11(14)6-17-7-12(15)16/h3-5H,6-7H2,1-2H3,(H,13,14)(H,15,16)

InChIKey

YNYRLYNQNUZPPQ-UHFFFAOYSA-N

Compound name

2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 0
Patents: 253.07727 Da
Monoisotopic Mass: 1.7
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]+	254.084546	156.0
[M+Na]+	276.066488	162.4
[M-H]-	252.069994	158.3
[M+NH4]+	271.111093	172.7
[M+K]+	292.040428	159.0
[M+H-H2O]+	236.074530	149.6
[M+HCOO]-	298.075471	172.6
[M+CH3COO]-	312.091121	194.2
[M+Na-2H]-	274.051936	155.9
[M]+	253.07672142	158.8
[M]-	253.07781858	158.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.