CID 5495625

Chembl441994

Structural Information

Molecular Formula
C20H20N2O4
SMILES
CCC1=C2C(=CC=C1)N=C(OC2=O)[C@H](C)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C20H20N2O4/c1-3-15-10-7-11-16-17(15)19(23)26-18(22-16)13(2)21-20(24)25-12-14-8-5-4-6-9-14/h4-11,13H,3,12H2,1-2H3,(H,21,24)/t13-/m0/s1
InChIKey
MMPHAWFDIDMSIY-ZDUSSCGKSA-N
Compound name
benzyl N-[(1S)-1-(5-ethyl-4-oxo-3,1-benzoxazin-2-yl)ethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.1423 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.14958 183.9
[M+Na]+ 375.13152 190.8
[M-H]- 351.13502 190.8
[M+NH4]+ 370.17612 194.5
[M+K]+ 391.10546 188.1
[M+H-H2O]+ 335.13956 173.9
[M+HCOO]- 397.14050 203.7
[M+CH3COO]- 411.15615 216.3
[M+Na-2H]- 373.11697 188.5
[M]+ 352.14175 188.1
[M]- 352.14285 188.1
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.