CID 2801937

Oprea1_594945

Structural Information

Molecular Formula

C₁₄H₁₆N₂O₄S

SMILES

CC(=O)NC(=O)CCSC1=CC=CC=C1C(=O)NC(=O)C

InChI

InChI=1S/C14H16N2O4S/c1-9(17)15-13(19)7-8-21-12-6-4-3-5-11(12)14(20)16-10(2)18/h3-6H,7-8H2,1-2H3,(H,15,17,19)(H,16,18,20)

InChIKey

DJALIOOHHCVQKU-UHFFFAOYSA-N

Compound name

2-(3-acetamido-3-oxopropyl)sulfanyl-N-acetylbenzamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 6
Patents: 308.08307 Da
Monoisotopic Mass: 0.5
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]+	309.090346	171.4
[M+Na]+	331.072288	175.4
[M-H]-	307.075794	174.4
[M+NH4]+	326.116893	185.5
[M+K]+	347.046228	172.9
[M+H-H2O]+	291.080330	163.8
[M+HCOO]-	353.081271	188.3
[M+CH3COO]-	367.096921	206.9
[M+Na-2H]-	329.057736	169.8
[M]+	308.08252142	174.0
[M]-	308.08361858	174.0

Literature stripe

literature stripe

Patent stripe

patents stripe