CID 205623

O,o-dimethylphosphonothionate of 6-chlorothymol

Structural Information

Molecular Formula
C12H18ClO3PS
SMILES
CC1=CC(=C(C=C1Cl)C(C)C)OP(=S)(OC)OC
InChI
InChI=1S/C12H18ClO3PS/c1-8(2)10-7-11(13)9(3)6-12(10)16-17(18,14-4)15-5/h6-8H,1-5H3
InChIKey
JGRYQQOHKWTHNX-UHFFFAOYSA-N
Compound name
(4-chloro-5-methyl-2-propan-2-ylphenoxy)-dimethoxy-sulfanylidene-lambda5-phosphane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.04028 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.04756 162.6
[M+Na]+ 331.02950 171.6
[M-H]- 307.03300 166.1
[M+NH4]+ 326.07410 180.3
[M+K]+ 347.00344 168.2
[M+H-H2O]+ 291.03754 155.6
[M+HCOO]- 353.03848 180.3
[M+CH3COO]- 367.05413 204.7
[M+Na-2H]- 329.01495 160.5
[M]+ 308.03973 172.6
[M]- 308.04083 172.6
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.