CID 5495624

Chembl79772

Structural Information

Molecular Formula
C18H15ClN2O4
SMILES
C[C@@H](C1=NC2=C(C(=CC=C2)Cl)C(=O)O1)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C18H15ClN2O4/c1-11(20-18(23)24-10-12-6-3-2-4-7-12)16-21-14-9-5-8-13(19)15(14)17(22)25-16/h2-9,11H,10H2,1H3,(H,20,23)/t11-/m0/s1
InChIKey
BGQSTIUKAKOYRE-NSHDSACASA-N
Compound name
benzyl N-[(1S)-1-(5-chloro-4-oxo-3,1-benzoxazin-2-yl)ethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.07202 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.07930 180.3
[M+Na]+ 381.06124 189.0
[M-H]- 357.06474 187.4
[M+NH4]+ 376.10584 191.8
[M+K]+ 397.03518 185.2
[M+H-H2O]+ 341.06928 171.5
[M+HCOO]- 403.07022 196.4
[M+CH3COO]- 417.08587 214.0
[M+Na-2H]- 379.04669 185.7
[M]+ 358.07147 186.4
[M]- 358.07257 186.4
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.