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 179.9
[M+Na]+ 396.02059 190.0
[M-H]- 372.02409 188.8
[M+NH4]+ 391.06519 194.1
[M+K]+ 411.99453 179.7
[M+H-H2O]+ 356.02863 177.4
[M+HCOO]- 418.02957 196.3
[M+CH3COO]- 432.04522 212.1
[M+Na-2H]- 394.00604 185.7
[M]+ 373.03082 201.1
[M]- 373.03192 201.1
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.