CID 54236

Brn 4539787

Structural Information

Molecular Formula
C17H12BrNO4
SMILES
COC(=O)CC1=CC2=C(C=C1)OC(=O)C(=N2)C3=CC=C(C=C3)Br
InChI
InChI=1S/C17H12BrNO4/c1-22-15(20)9-10-2-7-14-13(8-10)19-16(17(21)23-14)11-3-5-12(18)6-4-11/h2-8H,9H2,1H3
InChIKey
YTARYBDBZBKRGG-UHFFFAOYSA-N
Compound name
methyl 2-[3-(4-bromophenyl)-2-oxo-1,4-benzoxazin-6-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.99496 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.00224 170.8
[M+Na]+ 395.98418 177.4
[M+NH4]+ 391.02878 174.7
[M+K]+ 411.95812 176.7
[M-H]- 371.98768 174.0
[M+Na-2H]- 393.96963 175.3
[M]+ 372.99441 171.7
[M]- 372.99551 171.7
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.