CID 837887

N-[3-(methylthio)phenyl]propanamide

Structural Information

Molecular Formula

C₁₀H₁₃NOS

SMILES

CCC(=O)NC1=CC(=CC=C1)SC

InChI

InChI=1S/C10H13NOS/c1-3-10(12)11-8-5-4-6-9(7-8)13-2/h4-7H,3H2,1-2H3,(H,11,12)

InChIKey

LXTGNZPKFXTWKD-UHFFFAOYSA-N

Compound name

N-(3-methylsulfanylphenyl)propanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 7
Patents: 195.0718 Da
Monoisotopic Mass: 2.6
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]+	196.079076	141.3
[M+Na]+	218.061018	148.5
[M-H]-	194.064524	145.2
[M+NH4]+	213.105623	161.2
[M+K]+	234.034958	145.6
[M+H-H2O]+	178.069060	135.2
[M+HCOO]-	240.070001	160.5
[M+CH3COO]-	254.085651	185.4
[M+Na-2H]-	216.046466	144.2
[M]+	195.07125142	143.3
[M]-	195.07234858	143.3

Literature stripe

literature stripe

Patent stripe

patents stripe