CID 3070681

Brn 4534315

Structural Information

Molecular Formula
C18H16BrNO3
SMILES
CCOC(=O)CC1=CC2=C(C=C1)OCC(=N2)C3=CC=C(C=C3)Br
InChI
InChI=1S/C18H16BrNO3/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
YOMSZTGTDSDMAW-UHFFFAOYSA-N
Compound name
ethyl 2-[3-(4-bromophenyl)-2H-1,4-benzoxazin-6-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.03137 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.03865 174.8
[M+Na]+ 396.02059 180.5
[M+NH4]+ 391.06519 179.2
[M+K]+ 411.99453 179.1
[M-H]- 372.02409 178.4
[M+Na-2H]- 394.00604 178.9
[M]+ 373.03082 175.6
[M]- 373.03192 175.6
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.