CID 52955

3(2h)-benzoxazolecarboxylic acid, 6-bromo-2-oxo-, ethyl ester

Structural Information

Molecular Formula
C10H8BrNO4
SMILES
CCOC(=O)N1C2=C(C=C(C=C2)Br)OC1=O
InChI
InChI=1S/C10H8BrNO4/c1-2-15-9(13)12-7-4-3-6(11)5-8(7)16-10(12)14/h3-5H,2H2,1H3
InChIKey
IIQXDOBAOJWNQM-UHFFFAOYSA-N
Compound name
ethyl 6-bromo-2-oxo-1,3-benzoxazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

284.96368 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.970956 149.6
[M+Na]+ 307.952898 164.6
[M-H]- 283.956404 157.5
[M+NH4]+ 302.997503 170.0
[M+K]+ 323.926838 155.5
[M+H-H2O]+ 267.960940 149.8
[M+HCOO]- 329.961881 171.4
[M+CH3COO]- 343.977531 193.5
[M+Na-2H]- 305.938346 157.3
[M]+ 284.96313142 174.9
[M]- 284.96422858 174.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe