CID 483993

(2-methylpropoxy)-n-(2-oxo-5-phenylthio(1h,3h-benzo[d]1,3,2-diazaphospholin-2-yl))carboxamide

Structural Information

Molecular Formula
C17H20N3O3PS
SMILES
CC(C)COC(=O)NP1(=O)NC2=C(N1)C=C(C=C2)SC3=CC=CC=C3
InChI
InChI=1S/C17H20N3O3PS/c1-12(2)11-23-17(21)20-24(22)18-15-9-8-14(10-16(15)19-24)25-13-6-4-3-5-7-13/h3-10,12H,11H2,1-2H3,(H3,18,19,20,21,22)
InChIKey
WEHHAMYCHDEMJM-UHFFFAOYSA-N
Compound name
2-methylpropyl 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

377.0963 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.10358 182.0
[M+Na]+ 400.08552 187.3
[M-H]- 376.08902 182.9
[M+NH4]+ 395.13012 195.0
[M+K]+ 416.05946 182.4
[M+H-H2O]+ 360.09356 172.1
[M+HCOO]- 422.09450 199.2
[M+CH3COO]- 436.11015 211.7
[M+Na-2H]- 398.07097 180.0
[M]+ 377.09575 182.5
[M]- 377.09685 182.5
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.