CID 495997

Nsc676518

Structural Information

Molecular Formula
C17H17O4PS
SMILES
C1C2C(COP(=O)(O2)OC3=CC=CC=C3)SC1C4=CC=CC=C4
InChI
InChI=1S/C17H17O4PS/c18-22(20-14-9-5-2-6-10-14)19-12-17-15(21-22)11-16(23-17)13-7-3-1-4-8-13/h1-10,15-17H,11-12H2
InChIKey
RTCKBOBBKWDKGC-UHFFFAOYSA-N
Compound name
2-phenoxy-6-phenyl-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxaphosphinine 2-oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.0585 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.06578 174.0
[M+Na]+ 371.04772 180.7
[M-H]- 347.05122 184.3
[M+NH4]+ 366.09232 189.7
[M+K]+ 387.02166 179.8
[M+H-H2O]+ 331.05576 164.7
[M+HCOO]- 393.05670 193.7
[M+CH3COO]- 407.07235 185.3
[M+Na-2H]- 369.03317 174.3
[M]+ 348.05795 175.6
[M]- 348.05905 175.6
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.