CID 264121

3-(2-bromoethyl)coumarin

Structural Information

Molecular Formula
C11H9BrO2
SMILES
C1=CC=C2C(=C1)C=C(C(=O)O2)CCBr
InChI
InChI=1S/C11H9BrO2/c12-6-5-9-7-8-3-1-2-4-10(8)14-11(9)13/h1-4,7H,5-6H2
InChIKey
KWYQUOMBGREDBP-UHFFFAOYSA-N
Compound name
3-(2-bromoethyl)chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

251.97859 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.985866 144.4
[M+Na]+ 274.967808 157.2
[M-H]- 250.971314 152.6
[M+NH4]+ 270.012413 165.3
[M+K]+ 290.941748 147.3
[M+H-H2O]+ 234.975850 144.6
[M+HCOO]- 296.976791 165.4
[M+CH3COO]- 310.992441 190.3
[M+Na-2H]- 272.953256 154.8
[M]+ 251.97804142 165.8
[M]- 251.97913858 165.8
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