CID 23717

Propaphos

Structural Information

Molecular Formula
C13H21O4PS
SMILES
CCCOP(=O)(OCCC)OC1=CC=C(C=C1)SC
InChI
InChI=1S/C13H21O4PS/c1-4-10-15-18(14,16-11-5-2)17-12-6-8-13(19-3)9-7-12/h6-9H,4-5,10-11H2,1-3H3
InChIKey
PWYIUEFFPNVCMW-UHFFFAOYSA-N
Compound name
(4-methylsulfanylphenyl) dipropyl phosphate
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

5
References

19771
Patents

304.0898 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.097076 169.1
[M+Na]+ 327.079018 175.3
[M-H]- 303.082524 171.2
[M+NH4]+ 322.123623 185.3
[M+K]+ 343.052958 173.3
[M+H-H2O]+ 287.087060 159.8
[M+HCOO]- 349.088001 192.1
[M+CH3COO]- 363.103651 202.9
[M+Na-2H]- 325.064466 168.9
[M]+ 304.08925142 178.6
[M]- 304.09034858 178.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe