CID 13983521

5-bromo-3,4-dihydro-2h-1-benzopyran-8-carboxylic acid

Structural Information

Molecular Formula
C10H9BrO3
SMILES
C1CC2=C(C=CC(=C2OC1)C(=O)O)Br
InChI
InChI=1S/C10H9BrO3/c11-8-4-3-7(10(12)13)9-6(8)2-1-5-14-9/h3-4H,1-2,5H2,(H,12,13)
InChIKey
ZZVRSHCOXWQTMD-UHFFFAOYSA-N
Compound name
5-bromo-3,4-dihydro-2H-chromene-8-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

255.97351 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.980786 147.0
[M+Na]+ 278.962728 157.4
[M-H]- 254.966234 153.3
[M+NH4]+ 274.007333 166.6
[M+K]+ 294.936668 148.0
[M+H-H2O]+ 238.970770 147.4
[M+HCOO]- 300.971711 163.3
[M+CH3COO]- 314.987361 188.5
[M+Na-2H]- 276.948176 154.4
[M]+ 255.97296142 164.4
[M]- 255.97405858 164.4
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