CID 14481

Malathion diacid

Structural Information

Molecular Formula

C₆H₁₁O₆PS₂

SMILES

COP(=S)(OC)SC(CC(=O)O)C(=O)O

InChI

InChI=1S/C6H11O6PS2/c1-11-13(14,12-2)15-4(6(9)10)3-5(7)8/h4H,3H2,1-2H3,(H,7,8)(H,9,10)

InChIKey

NIUNKPWHNGMQRE-UHFFFAOYSA-N

Compound name

2-dimethoxyphosphinothioylsulfanylbutanedioic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 161
Patents: 273.97348 Da
Monoisotopic Mass: 1.0
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]+	274.98076	152.3
[M+Na]+	296.96270	156.4
[M-H]-	272.96620	147.9
[M+NH4]+	292.00730	167.2
[M+K]+	312.93664	154.4
[M+H-H2O]+	256.97074	144.4
[M+HCOO]-	318.97168	164.8
[M+CH3COO]-	332.98733	189.8
[M+Na-2H]-	294.94815	148.9
[M]+	273.97293	157.3
[M]-	273.97403	157.3

Literature stripe

literature stripe

Patent stripe

patents stripe