CID 483991

Benzyl n-(2-oxo-5-phenylsulfanyl-1,3-dihydro-1,3,2$l^{5}-benzodiazaphosphol-2-yl)carbamate

Structural Information

Molecular Formula
C20H18N3O3PS
SMILES
C1=CC=C(C=C1)COC(=O)NP2(=O)NC3=C(N2)C=C(C=C3)SC4=CC=CC=C4
InChI
InChI=1S/C20H18N3O3PS/c24-20(26-14-15-7-3-1-4-8-15)23-27(25)21-18-12-11-17(13-19(18)22-27)28-16-9-5-2-6-10-16/h1-13H,14H2,(H3,21,22,23,24,25)
InChIKey
BZNUFKPAAXHAFX-UHFFFAOYSA-N
Compound name
benzyl N-(2-oxo-5-phenylsulfanyl-1,3-dihydro-1,3,2lambda5-benzodiazaphosphol-2-yl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

411.08066 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.08794 188.2
[M+Na]+ 434.06988 193.9
[M-H]- 410.07338 192.3
[M+NH4]+ 429.11448 199.3
[M+K]+ 450.04382 187.4
[M+H-H2O]+ 394.07792 176.8
[M+HCOO]- 456.07886 206.9
[M+CH3COO]- 470.09451 196.3
[M+Na-2H]- 432.05533 188.0
[M]+ 411.08011 187.5
[M]- 411.08121 187.5
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.