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 175.2
[M+Na]+ 395.98418 187.6
[M-H]- 371.98768 185.0
[M+NH4]+ 391.02878 189.6
[M+K]+ 411.95812 177.6
[M+H-H2O]+ 355.99222 172.9
[M+HCOO]- 417.99316 193.6
[M+CH3COO]- 432.00881 211.6
[M+Na-2H]- 393.96963 182.0
[M]+ 372.99441 198.5
[M]- 372.99551 198.5
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.