CID 17579

2668-92-0

Structural Information

Molecular Formula

C₁₆H₁₆NO₅PS

SMILES

CCOP(=S)(OCC)ON1C(=O)C2=CC=CC3=C2C(=CC=C3)C1=O

InChI

InChI=1S/C16H16NO5PS/c1-3-20-23(24,21-4-2)22-17-15(18)12-9-5-7-11-8-6-10-13(14(11)12)16(17)19/h5-10H,3-4H2,1-2H3

InChIKey

OQMPNMGXNJHPJP-UHFFFAOYSA-N

Compound name

2-diethoxyphosphinothioyloxybenzo[de]isoquinoline-1,3-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 12
Patents: 365.04868 Da
Monoisotopic Mass: 4.1
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]+	366.055956	179.2
[M+Na]+	388.037898	186.9
[M-H]-	364.041404	181.0
[M+NH4]+	383.082503	193.6
[M+K]+	404.011838	183.9
[M+H-H2O]+	348.045940	169.3
[M+HCOO]-	410.046881	197.0
[M+CH3COO]-	424.062531	215.7
[M+Na-2H]-	386.023346	181.5
[M]+	365.04813142	187.6
[M]-	365.04922858	187.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe