CID 75773

Shell sd-7565

Structural Information

Molecular Formula
C13H19O4PS
SMILES
CCOP(=O)(OCC)OC(=C)SCC1=CC=CC=C1
InChI
InChI=1S/C13H19O4PS/c1-4-15-18(14,16-5-2)17-12(3)19-11-13-9-7-6-8-10-13/h6-10H,3-5,11H2,1-2H3
InChIKey
APAPIGZYKSCALO-UHFFFAOYSA-N
Compound name
1-benzylsulfanylethenyl diethyl phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.07416 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.08144 168.6
[M+Na]+ 325.06338 174.0
[M-H]- 301.06688 170.5
[M+NH4]+ 320.10798 184.4
[M+K]+ 341.03732 171.8
[M+H-H2O]+ 285.07142 159.3
[M+HCOO]- 347.07236 190.8
[M+CH3COO]- 361.08801 201.5
[M+Na-2H]- 323.04883 168.0
[M]+ 302.07361 176.4
[M]- 302.07471 176.4
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.