CID 3070680

Brn 4534314

Structural Information

Molecular Formula
C18H16ClNO3
SMILES
CCOC(=O)CC1=CC2=C(C=C1)OCC(=N2)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C18H16ClNO3/c1-2-22-18(21)10-12-3-8-17-15(9-12)20-16(11-23-17)13-4-6-14(19)7-5-13/h3-9H,2,10-11H2,1H3
InChIKey
XHLZQCCCRXCUGZ-UHFFFAOYSA-N
Compound name
ethyl 2-[3-(4-chlorophenyl)-2H-1,4-benzoxazin-6-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.08188 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.08916 174.2
[M+Na]+ 352.07110 190.9
[M+NH4]+ 347.11570 182.7
[M+K]+ 368.04504 182.3
[M-H]- 328.07460 180.1
[M+Na-2H]- 350.05655 182.1
[M]+ 329.08133 178.8
[M]- 329.08243 178.8
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.