CID 139596043

Tm-cooh

Structural Information

Molecular Formula

C₉H₉Cl₂O₅PS

SMILES

COP(=S)(OC)OC1=C(C=C(C=C1Cl)C(=O)O)Cl

InChI

InChI=1S/C9H9Cl2O5PS/c1-14-17(18,15-2)16-8-6(10)3-5(9(12)13)4-7(8)11/h3-4H,1-2H3,(H,12,13)

InChIKey

MGZKLCLLOAEBLB-UHFFFAOYSA-N

Compound name

3,5-dichloro-4-dimethoxyphosphinothioyloxybenzoic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 2
Patents: 329.92853 Da
Monoisotopic Mass: 3.8
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]+	330.935806	155.9
[M+Na]+	352.917748	165.8
[M-H]-	328.921254	158.3
[M+NH4]+	347.962353	172.2
[M+K]+	368.891688	161.7
[M+H-H2O]+	312.925790	150.7
[M+HCOO]-	374.926731	168.9
[M+CH3COO]-	388.942381	200.9
[M+Na-2H]-	350.903196	155.4
[M]+	329.92798142	166.0
[M]-	329.92907858	166.0

Literature stripe

literature stripe

Patent stripe

patents stripe