CID 6913625

Desmethyl malathion

Structural Information

Molecular Formula

C₉H₁₇O₆PS₂

SMILES

CCOC(=O)CC(C(=O)OCC)SP(=S)(O)OC

InChI

InChI=1S/C9H17O6PS2/c1-4-14-8(10)6-7(9(11)15-5-2)18-16(12,17)13-3/h7H,4-6H2,1-3H3,(H,12,17)

InChIKey

DYVOHGCDZYNZES-UHFFFAOYSA-N

Compound name

diethyl 2-[hydroxy(methoxy)phosphinothioyl]sulfanylbutanedioate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 4
Patents: 316.02042 Da
Monoisotopic Mass: 1.8
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]+	317.027696	165.2
[M+Na]+	339.009638	168.8
[M-H]-	315.013144	162.0
[M+NH4]+	334.054243	179.4
[M+K]+	354.983578	167.0
[M+H-H2O]+	299.017680	156.7
[M+HCOO]-	361.018621	178.4
[M+CH3COO]-	375.034271	199.6
[M+Na-2H]-	336.995086	161.1
[M]+	316.01987142	173.1
[M]-	316.02096858	173.1

Literature stripe

literature stripe

Patent stripe

patents stripe