CID 2813039

Ccg-42694

Structural Information

Molecular Formula

C₁₄H₁₆N₂O₃S

SMILES

C1=CC=C(C=C1)CN(CCC#N)C(=O)CSCC(=O)O

InChI

InChI=1S/C14H16N2O3S/c15-7-4-8-16(9-12-5-2-1-3-6-12)13(17)10-20-11-14(18)19/h1-3,5-6H,4,8-11H2,(H,18,19)

InChIKey

YZPYRUSOXMMHQD-UHFFFAOYSA-N

Compound name

2-[2-[benzyl(2-cyanoethyl)amino]-2-oxoethyl]sulfanylacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 292.08817 Da
Monoisotopic Mass: 1.2
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]+	293.095446	173.1
[M+Na]+	315.077388	179.4
[M-H]-	291.080894	175.9
[M+NH4]+	310.121993	186.6
[M+K]+	331.051328	176.7
[M+H-H2O]+	275.085430	159.3
[M+HCOO]-	337.086371	186.4
[M+CH3COO]-	351.102021	212.4
[M+Na-2H]-	313.062836	172.4
[M]+	292.08762142	171.5
[M]-	292.08871858	171.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.