CID 78524

4799-59-1

Structural Information

Molecular Formula
C12H19O4PS
SMILES
CCOP(=O)(OCC)OC1=CC(=C(C=C1)SC)C
InChI
InChI=1S/C12H19O4PS/c1-5-14-17(13,15-6-2)16-11-7-8-12(18-4)10(3)9-11/h7-9H,5-6H2,1-4H3
InChIKey
UAOUVRJFXPPTHR-UHFFFAOYSA-N
Compound name
diethyl (3-methyl-4-methylsulfanylphenyl) phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.07416 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.08144 163.6
[M+Na]+ 313.06338 171.1
[M-H]- 289.06688 166.3
[M+NH4]+ 308.10798 180.7
[M+K]+ 329.03732 169.4
[M+H-H2O]+ 273.07142 154.8
[M+HCOO]- 335.07236 186.9
[M+CH3COO]- 349.08801 201.1
[M+Na-2H]- 311.04883 163.3
[M]+ 290.07361 173.1
[M]- 290.07471 173.1
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.