CID 2871

Coumaphos

Structural Information

Molecular Formula
C14H16ClO5PS
SMILES
CCOP(=S)(OCC)OC1=CC2=C(C=C1)C(=C(C(=O)O2)Cl)C
InChI
InChI=1S/C14H16ClO5PS/c1-4-17-21(22,18-5-2)20-10-6-7-11-9(3)13(15)14(16)19-12(11)8-10/h6-8H,4-5H2,1-3H3
InChIKey
BXNANOICGRISHX-UHFFFAOYSA-N
Compound name
3-chloro-7-diethoxyphosphinothioyloxy-4-methylchromen-2-one
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

348
References

21506
Patents

362.01447 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.02175 174.2
[M+Na]+ 385.00369 184.7
[M-H]- 361.00719 179.4
[M+NH4]+ 380.04829 189.4
[M+K]+ 400.97763 181.9
[M+H-H2O]+ 345.01173 166.5
[M+HCOO]- 407.01267 191.9
[M+CH3COO]- 421.02832 212.1
[M+Na-2H]- 382.98914 176.1
[M]+ 362.01392 187.2
[M]- 362.01502 187.2
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.