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

0
Patents

329.92853 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.93581 155.9
[M+Na]+ 352.91775 165.8
[M-H]- 328.92125 158.3
[M+NH4]+ 347.96235 172.2
[M+K]+ 368.89169 161.7
[M+H-H2O]+ 312.92579 150.7
[M+HCOO]- 374.92673 168.9
[M+CH3COO]- 388.94238 200.9
[M+Na-2H]- 350.90320 155.4
[M]+ 329.92798 166.0
[M]- 329.92908 166.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.