CID 16218066

870703-98-3

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

7
Patents

295.9684 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.97568 153.8
[M+Na]+ 318.95762 166.1
[M-H]- 294.96112 160.8
[M+NH4]+ 314.00222 172.1
[M+K]+ 334.93156 156.0
[M+H-H2O]+ 278.96566 153.6
[M+HCOO]- 340.96660 172.4
[M+CH3COO]- 354.98225 196.0
[M+Na-2H]- 316.94307 161.4
[M]+ 295.96785 175.5
[M]- 295.96895 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