CID 21207

Ditalimfos

Structural Information

Molecular Formula

C₁₂H₁₄NO₄PS

SMILES

CCOP(=S)(N1C(=O)C2=CC=CC=C2C1=O)OCC

InChI

InChI=1S/C12H14NO4PS/c1-3-16-18(19,17-4-2)13-11(14)9-7-5-6-8-10(9)12(13)15/h5-8H,3-4H2,1-2H3

InChIKey

MTBZIGHNGSTDJV-UHFFFAOYSA-N

Compound name

2-diethoxyphosphinothioylisoindole-1,3-dione

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 1
References: 10151
Patents: 299.03812 Da
Monoisotopic Mass: 3.5
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]+	300.04540	163.3
[M+Na]+	322.02734	172.4
[M-H]-	298.03084	165.8
[M+NH4]+	317.07194	181.4
[M+K]+	338.00128	169.7
[M+H-H2O]+	282.03538	155.3
[M+HCOO]-	344.03632	184.9
[M+CH3COO]-	358.05197	200.8
[M+Na-2H]-	320.01279	162.7
[M]+	299.03757	170.4
[M]-	299.03867	170.4

Literature stripe

literature stripe

Patent stripe

patents stripe