CID 12901

Phosmet

Structural Information

Molecular Formula

C₁₁H₁₂NO₄PS₂

SMILES

COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2C1=O

InChI

InChI=1S/C11H12NO4PS2/c1-15-17(18,16-2)19-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h3-6H,7H2,1-2H3

InChIKey

LMNZTLDVJIUSHT-UHFFFAOYSA-N

Compound name

2-(dimethoxyphosphinothioylsulfanylmethyl)isoindole-1,3-dione

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 961
References: 52965
Patents: 316.99454 Da
Monoisotopic Mass: 2.8
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]+	318.001816	162.8
[M+Na]+	339.983758	172.0
[M-H]-	315.987264	165.0
[M+NH4]+	335.028363	180.3
[M+K]+	355.957698	168.5
[M+H-H2O]+	299.991800	155.1
[M+HCOO]-	361.992741	179.6
[M+CH3COO]-	376.008391	202.3
[M+Na-2H]-	337.969206	161.5
[M]+	316.99399142	170.2
[M]-	316.99508858	170.2

Literature stripe

literature stripe

Patent stripe

patents stripe