CID 2063461

3-(bromoacetyl)coumarin

Structural Information

Molecular Formula
C11H7BrO3
SMILES
C1=CC=C2C(=C1)C=C(C(=O)O2)C(=O)CBr
InChI
InChI=1S/C11H7BrO3/c12-6-9(13)8-5-7-3-1-2-4-10(7)15-11(8)14/h1-5H,6H2
InChIKey
NTYOLVNSXVYRTJ-UHFFFAOYSA-N
Compound name
3-(2-bromoacetyl)chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

93
Patents

265.95786 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.96514 146.0
[M+Na]+ 288.94708 158.7
[M-H]- 264.95058 154.3
[M+NH4]+ 283.99168 166.1
[M+K]+ 304.92102 149.1
[M+H-H2O]+ 248.95512 146.2
[M+HCOO]- 310.95606 166.4
[M+CH3COO]- 324.97171 192.3
[M+Na-2H]- 286.93253 155.4
[M]+ 265.95731 167.5
[M]- 265.95841 167.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe