CID 406000

Nsc723852

Structural Information

Molecular Formula

C₁₇H₁₆N₂O₃S

SMILES

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

InChI

InChI=1S/C17H16N2O3S/c18-15(20)10-11-19-16(21)13-8-4-5-9-14(13)23-17(22)12-6-2-1-3-7-12/h1-9H,10-11H2,(H2,18,20)(H,19,21)

InChIKey

STGHMNOLXUJVHQ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 328.08817 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]+	329.09545	176.4
[M+Na]+	351.07739	180.6
[M-H]-	327.08089	181.9
[M+NH4]+	346.12199	189.1
[M+K]+	367.05133	176.0
[M+H-H2O]+	311.08543	167.8
[M+HCOO]-	373.08637	194.0
[M+CH3COO]-	387.10202	210.3
[M+Na-2H]-	349.06284	176.2
[M]+	328.08762	176.7
[M]-	328.08872	176.7

Literature stripe

literature stripe

Patent stripe

patents stripe