CID 3070684

86818-24-8

Structural Information

Molecular Formula
C19H18BrNO3
SMILES
CCOC(=O)C(C)C1=CC2=C(C=C1)OCC(=N2)C3=CC=C(C=C3)Br
InChI
InChI=1S/C19H18BrNO3/c1-3-23-19(22)12(2)14-6-9-18-16(10-14)21-17(11-24-18)13-4-7-15(20)8-5-13/h4-10,12H,3,11H2,1-2H3
InChIKey
RNJMGKNUJSXXKJ-UHFFFAOYSA-N
Compound name
ethyl 2-[3-(4-bromophenyl)-2H-1,4-benzoxazin-6-yl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.047 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.05428 184.7
[M+Na]+ 410.03622 194.0
[M-H]- 386.03972 193.4
[M+NH4]+ 405.08082 198.2
[M+K]+ 426.01016 184.0
[M+H-H2O]+ 370.04426 182.1
[M+HCOO]- 432.04520 199.8
[M+CH3COO]- 446.06085 215.7
[M+Na-2H]- 408.02167 188.9
[M]+ 387.04645 205.5
[M]- 387.04755 205.5
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.