CID 3075716

198767-48-5

Structural Information

Molecular Formula
C20H16NO2PS
SMILES
C1=CC=C(C=C1)CN2C(=O)C3=CC=CC=C3OP2(=S)C4=CC=CC=C4
InChI
InChI=1S/C20H16NO2PS/c22-20-18-13-7-8-14-19(18)23-24(25,17-11-5-2-6-12-17)21(20)15-16-9-3-1-4-10-16/h1-14H,15H2
InChIKey
CVXSHVAKEMPQJU-UHFFFAOYSA-N
Compound name
3-benzyl-2-phenyl-2-sulfanylidene-1,3,2lambda5-benzoxazaphosphinin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

365.06393 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.07121 181.6
[M+Na]+ 388.05315 189.9
[M-H]- 364.05665 190.0
[M+NH4]+ 383.09775 194.7
[M+K]+ 404.02709 184.8
[M+H-H2O]+ 348.06119 169.1
[M+HCOO]- 410.06213 201.2
[M+CH3COO]- 424.07778 191.9
[M+Na-2H]- 386.03860 182.7
[M]+ 365.06338 182.3
[M]- 365.06448 182.3
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.