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

14
Patents

251.97859 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.98587 144.4
[M+Na]+ 274.96781 157.2
[M-H]- 250.97131 152.6
[M+NH4]+ 270.01241 165.3
[M+K]+ 290.94175 147.3
[M+H-H2O]+ 234.97585 144.6
[M+HCOO]- 296.97679 165.4
[M+CH3COO]- 310.99244 190.3
[M+Na-2H]- 272.95326 154.8
[M]+ 251.97804 165.8
[M]- 251.97914 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