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

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

patents stripe