CID 4004

Malathion

Structural Information

Molecular Formula
C10H19O6PS2
SMILES
CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC
InChI
InChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3
InChIKey
JXSJBGJIGXNWCI-UHFFFAOYSA-N
Compound name
diethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

3432
References

66726
Patents

330.03607 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.04335 169.1
[M+Na]+ 353.02529 172.9
[M-H]- 329.02879 167.2
[M+NH4]+ 348.06989 183.6
[M+K]+ 368.99923 171.7
[M+H-H2O]+ 313.03333 160.3
[M+HCOO]- 375.03427 183.6
[M+CH3COO]- 389.04992 204.9
[M+Na-2H]- 351.01074 165.0
[M]+ 330.03552 179.3
[M]- 330.03662 179.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.