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 174.9
[M+Na]+ 352.07110 183.6
[M-H]- 328.07460 181.5
[M+NH4]+ 347.11570 188.0
[M+K]+ 368.04504 179.3
[M+H-H2O]+ 312.07914 166.3
[M+HCOO]- 374.08008 189.1
[M+CH3COO]- 388.09573 207.4
[M+Na-2H]- 350.05655 179.8
[M]+ 329.08133 180.0
[M]- 329.08243 180.0
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.