CID 405985

Nsc723838

Structural Information

Molecular Formula

C₁₈H₁₈N₂O₃S

SMILES

CC1=CC(=CC=C1)C(=O)SC2=CC=CC=C2C(=O)NCCC(=O)N

InChI

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

InChIKey

NGXWJNKKXYFUGB-UHFFFAOYSA-N

Compound name

S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 3-methylbenzenecarbothioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
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

No literature data available for this compound.

Patent stripe

patents stripe