CID 416249

Nsc77600

Structural Information

Molecular Formula
C16H19O4PS
SMILES
CCS(=O)(=O)CCOP(=O)(C1=CC=CC=C1)C2=CC=CC=C2
InChI
InChI=1S/C16H19O4PS/c1-2-22(18,19)14-13-20-21(17,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12H,2,13-14H2,1H3
InChIKey
BJDZNDZTIAVWSH-UHFFFAOYSA-N
Compound name
[2-ethylsulfonylethoxy(phenyl)phosphoryl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.07416 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.08144 176.8
[M+Na]+ 361.06338 183.0
[M-H]- 337.06688 182.0
[M+NH4]+ 356.10798 190.8
[M+K]+ 377.03732 179.2
[M+H-H2O]+ 321.07142 166.6
[M+HCOO]- 383.07236 199.1
[M+CH3COO]- 397.08801 205.2
[M+Na-2H]- 359.04883 179.2
[M]+ 338.07361 182.0
[M]- 338.07471 182.0
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.