CID 38758

41082-40-0

Structural Information

Molecular Formula
C13H19O5PS
SMILES
CCCSP(=O)(OCC)OC1=CC=C(C=C1)C(=O)OC
InChI
InChI=1S/C13H19O5PS/c1-4-10-20-19(15,17-5-2)18-12-8-6-11(7-9-12)13(14)16-3/h6-9H,4-5,10H2,1-3H3
InChIKey
CIZOWECVNWOCKO-UHFFFAOYSA-N
Compound name
methyl 4-[ethoxy(propylsulfanyl)phosphoryl]oxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.0691 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.07638 170.6
[M+Na]+ 341.05832 176.6
[M-H]- 317.06182 172.8
[M+NH4]+ 336.10292 186.0
[M+K]+ 357.03226 175.2
[M+H-H2O]+ 301.06636 161.3
[M+HCOO]- 363.06730 193.0
[M+CH3COO]- 377.08295 204.1
[M+Na-2H]- 339.04377 169.7
[M]+ 318.06855 180.1
[M]- 318.06965 180.1
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.