CID 16218066

Dtxsid00584734

Structural Information

Molecular Formula
C12H9BrO4
SMILES
C1=CC2=C(C=C1Br)C(=O)C(=CO2)CCC(=O)O
InChI
InChI=1S/C12H9BrO4/c13-8-2-3-10-9(5-8)12(16)7(6-17-10)1-4-11(14)15/h2-3,5-6H,1,4H2,(H,14,15)
InChIKey
ZMALAWNLBXZMLK-UHFFFAOYSA-N
Compound name
3-(6-bromo-4-oxochromen-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

295.9684 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.975676 153.8
[M+Na]+ 318.957618 166.1
[M-H]- 294.961124 160.8
[M+NH4]+ 314.002223 172.1
[M+K]+ 334.931558 156.0
[M+H-H2O]+ 278.965660 153.6
[M+HCOO]- 340.966601 172.4
[M+CH3COO]- 354.982251 196.0
[M+Na-2H]- 316.943066 161.4
[M]+ 295.96785142 175.5
[M]- 295.96894858 175.5
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

patents stripe