CID 17854388

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

Structural Information

Molecular Formula
C10H9BrO3
SMILES
C1COC2=C(C1C(=O)O)C=C(C=C2)Br
InChI
InChI=1S/C10H9BrO3/c11-6-1-2-9-8(5-6)7(10(12)13)3-4-14-9/h1-2,5,7H,3-4H2,(H,12,13)
InChIKey
DHBMXWGCQVIQMR-UHFFFAOYSA-N
Compound name
6-bromo-3,4-dihydro-2H-chromene-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

255.97351 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.98079 147.0
[M+Na]+ 278.96273 157.4
[M-H]- 254.96623 153.3
[M+NH4]+ 274.00733 166.6
[M+K]+ 294.93667 148.0
[M+H-H2O]+ 238.97077 147.4
[M+HCOO]- 300.97171 163.3
[M+CH3COO]- 314.98736 188.5
[M+Na-2H]- 276.94818 154.4
[M]+ 255.97296 164.4
[M]- 255.97406 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