CID 404013

Nsc720069

Structural Information

Molecular Formula

C₁₆H₂₃N₃O₃S

SMILES

CCCCCNC(=O)SC1=CC=CC=C1C(=O)NCCC(=O)N

InChI

InChI=1S/C16H23N3O3S/c1-2-3-6-10-19-16(22)23-13-8-5-4-7-12(13)15(21)18-11-9-14(17)20/h4-5,7-8H,2-3,6,9-11H2,1H3,(H2,17,20)(H,18,21)(H,19,22)

InChIKey

NWXWJVCBVOORHF-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 337.14603 Da
Monoisotopic Mass: 2.0
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]+	338.15331	180.9
[M+Na]+	360.13525	183.2
[M-H]-	336.13875	182.7
[M+NH4]+	355.17985	193.3
[M+K]+	376.10919	179.4
[M+H-H2O]+	320.14329	172.3
[M+HCOO]-	382.14423	198.1
[M+CH3COO]-	396.15988	216.0
[M+Na-2H]-	358.12070	178.9
[M]+	337.14548	182.4
[M]-	337.14658	182.4

Literature stripe

literature stripe

Patent stripe

patents stripe