CID 232683

Nsc30518

Structural Information

Molecular Formula
C16H23O4PS2
SMILES
CCC1(COP(=S)(OC1)SCCOC(=O)C2=CC=CC=C2)CC
InChI
InChI=1S/C16H23O4PS2/c1-3-16(4-2)12-19-21(22,20-13-16)23-11-10-18-15(17)14-8-6-5-7-9-14/h5-9H,3-4,10-13H2,1-2H3
InChIKey
PJZZEXKYQIRGGI-UHFFFAOYSA-N
Compound name
2-[(5,5-diethyl-2-sulfanylidene-1,3,2lambda5-dioxaphosphinan-2-yl)sulfanyl]ethyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

374.07755 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.08483 177.2
[M+Na]+ 397.06677 181.7
[M-H]- 373.07027 182.3
[M+NH4]+ 392.11137 191.3
[M+K]+ 413.04071 180.6
[M+H-H2O]+ 357.07481 168.6
[M+HCOO]- 419.07575 190.8
[M+CH3COO]- 433.09140 211.2
[M+Na-2H]- 395.05222 177.5
[M]+ 374.07700 182.1
[M]- 374.07810 182.1
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

patents stripe