CID 203709

O,o-dimethyl phosphonothionate of carvacrol

Structural Information

Molecular Formula
C12H19O3PS
SMILES
CC1=C(C=C(C=C1)C(C)C)OP(=S)(OC)OC
InChI
InChI=1S/C12H19O3PS/c1-9(2)11-7-6-10(3)12(8-11)15-16(17,13-4)14-5/h6-9H,1-5H3
InChIKey
GVNHAMVMELYILJ-UHFFFAOYSA-N
Compound name
dimethoxy-(2-methyl-5-propan-2-ylphenoxy)-sulfanylidene-lambda5-phosphane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.07925 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.08653 160.1
[M+Na]+ 297.06847 167.5
[M-H]- 273.07197 163.0
[M+NH4]+ 292.11307 177.9
[M+K]+ 313.04241 165.8
[M+H-H2O]+ 257.07651 151.7
[M+HCOO]- 319.07745 182.2
[M+CH3COO]- 333.09310 199.8
[M+Na-2H]- 295.05392 158.6
[M]+ 274.07870 167.7
[M]- 274.07980 167.7
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.