CID 91529

Isomalathion

Structural Information

Molecular Formula

C₁₀H₁₉O₆PS₂

SMILES

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

InChI

InChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(13,14-3)18-4/h8H,5-7H2,1-4H3

InChIKey

LPQDGVLVYVULMX-UHFFFAOYSA-N

Compound name

diethyl 2-[methoxy(methylsulfanyl)phosphoryl]sulfanylbutanedioate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 30
References: 172
Patents: 330.03607 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]+	331.043346	169.1
[M+Na]+	353.025288	172.9
[M-H]-	329.028794	167.2
[M+NH4]+	348.069893	183.6
[M+K]+	368.999228	171.7
[M+H-H2O]+	313.033330	160.3
[M+HCOO]-	375.034271	183.6
[M+CH3COO]-	389.049921	204.9
[M+Na-2H]-	351.010736	165.0
[M]+	330.03552142	179.3
[M]-	330.03661858	179.3

Literature stripe

literature stripe

Patent stripe

patents stripe