CID 468715

Chembl67023

Structural Information

Molecular Formula
C17H16N2O2
SMILES
CC1=C2C(=CC=C1)N=C(OC2=O)N[C@@H](C)C3=CC=CC=C3
InChI
InChI=1S/C17H16N2O2/c1-11-7-6-10-14-15(11)16(20)21-17(19-14)18-12(2)13-8-4-3-5-9-13/h3-10,12H,1-2H3,(H,18,19)/t12-/m0/s1
InChIKey
CIKYYIMTVLHWRC-LBPRGKRZSA-N
Compound name
5-methyl-2-[[(1S)-1-phenylethyl]amino]-3,1-benzoxazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

280.1212 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.128476 164.5
[M+Na]+ 303.110418 173.2
[M-H]- 279.113924 171.9
[M+NH4]+ 298.155023 178.5
[M+K]+ 319.084358 169.7
[M+H-H2O]+ 263.118460 155.4
[M+HCOO]- 325.119401 186.0
[M+CH3COO]- 339.135051 176.5
[M+Na-2H]- 301.095866 171.8
[M]+ 280.12065142 166.5
[M]- 280.12174858 166.5
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

patents stripe