CID 24841789

Brn 2535935

Structural Information

Molecular Formula
C13H21O3PS2
SMILES
CCOP(=O)(OCC)SCCSC1=CC=C(C=C1)C
InChI
InChI=1S/C13H21O3PS2/c1-4-15-17(14,16-5-2)19-11-10-18-13-8-6-12(3)7-9-13/h6-9H,4-5,10-11H2,1-3H3
InChIKey
WYASLCQNKQXVLF-UHFFFAOYSA-N
Compound name
1-(2-diethoxyphosphorylsulfanylethylsulfanyl)-4-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.067 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.07428 168.6
[M+Na]+ 343.05622 174.6
[M-H]- 319.05972 170.3
[M+NH4]+ 338.10082 184.2
[M+K]+ 359.03016 170.5
[M+H-H2O]+ 303.06426 159.1
[M+HCOO]- 365.06520 186.0
[M+CH3COO]- 379.08085 205.2
[M+Na-2H]- 341.04167 166.5
[M]+ 320.06645 176.8
[M]- 320.06755 176.8
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.