CID 406755

Nsc725035

Structural Information

Molecular Formula

C₁₈H₁₈N₂O₃S

SMILES

CC1=C(C(=CC=C1)C(=O)NCCC(=O)N)SC(=O)C2=CC=CC=C2

InChI

InChI=1S/C18H18N2O3S/c1-12-6-5-9-14(17(22)20-11-10-15(19)21)16(12)24-18(23)13-7-3-2-4-8-13/h2-9H,10-11H2,1H3,(H2,19,21)(H,20,22)

InChIKey

HBXRQRXJYKGTKF-UHFFFAOYSA-N

Compound name

S-[2-[(3-amino-3-oxopropyl)carbamoyl]-6-methylphenyl] benzenecarbothioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 342.10382 Da
Monoisotopic Mass: 2.4
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]+	343.111096	180.8
[M+Na]+	365.093038	185.4
[M-H]-	341.096544	186.4
[M+NH4]+	360.137643	193.2
[M+K]+	381.066978	180.6
[M+H-H2O]+	325.101080	172.2
[M+HCOO]-	387.102021	197.9
[M+CH3COO]-	401.117671	214.5
[M+Na-2H]-	363.078486	179.4
[M]+	342.10327142	181.8
[M]-	342.10436858	181.8

Literature stripe

literature stripe

Patent stripe

patents stripe