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]+ 374.038646 179.9
[M+Na]+ 396.020588 190.0
[M-H]- 372.024094 188.8
[M+NH4]+ 391.065193 194.1
[M+K]+ 411.994528 179.7
[M+H-H2O]+ 356.028630 177.4
[M+HCOO]- 418.029571 196.3
[M+CH3COO]- 432.045221 212.1
[M+Na-2H]- 394.006036 185.7
[M]+ 373.03082142 201.1
[M]- 373.03191858 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.