CID 54232

Brn 4545171

Structural Information

Molecular Formula
C18H14BrNO4
SMILES
CC(C1=CC2=C(C=C1)OC(=O)C(=N2)C3=CC=C(C=C3)Br)C(=O)OC
InChI
InChI=1S/C18H14BrNO4/c1-10(17(21)23-2)12-5-8-15-14(9-12)20-16(18(22)24-15)11-3-6-13(19)7-4-11/h3-10H,1-2H3
InChIKey
VOARSCQJFHKRAR-UHFFFAOYSA-N
Compound name
methyl 2-[3-(4-bromophenyl)-2-oxo-1,4-benzoxazin-6-yl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.01062 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.01790 179.8
[M+Na]+ 409.99984 191.4
[M-H]- 386.00334 189.5
[M+NH4]+ 405.04444 193.6
[M+K]+ 425.97378 181.7
[M+H-H2O]+ 370.00788 177.4
[M+HCOO]- 432.00882 196.9
[M+CH3COO]- 446.02447 215.2
[M+Na-2H]- 407.98529 185.0
[M]+ 387.01007 202.8
[M]- 387.01117 202.8
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.