CID 3013510

Nsc726056

Structural Information

Molecular Formula

C₁₆H₁₄N₂O₃S

SMILES

C1=CC=C(C=C1)C(=O)SC2=CC=CC=C2C(=O)NCC(=O)N

InChI

InChI=1S/C16H14N2O3S/c17-14(19)10-18-15(20)12-8-4-5-9-13(12)22-16(21)11-6-2-1-3-7-11/h1-9H,10H2,(H2,17,19)(H,18,20)

InChIKey

VKVOMMKJRGDOJK-UHFFFAOYSA-N

Compound name

S-[2-[(2-amino-2-oxoethyl)carbamoyl]phenyl] benzenecarbothioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 314.0725 Da
Monoisotopic Mass: 2.1
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]+	315.079776	172.0
[M+Na]+	337.061718	176.7
[M-H]-	313.065224	177.8
[M+NH4]+	332.106323	185.3
[M+K]+	353.035658	172.4
[M+H-H2O]+	297.069760	163.7
[M+HCOO]-	359.070701	189.9
[M+CH3COO]-	373.086351	207.3
[M+Na-2H]-	335.047166	172.3
[M]+	314.07195142	172.0
[M]-	314.07304858	172.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.