CID 188296

7-acetoxy-4-bromomethylcoumarin

Structural Information

Molecular Formula
C12H9BrO4
SMILES
CC(=O)OC1=CC2=C(C=C1)C(=CC(=O)O2)CBr
InChI
InChI=1S/C12H9BrO4/c1-7(14)16-9-2-3-10-8(6-13)4-12(15)17-11(10)5-9/h2-5H,6H2,1H3
InChIKey
YDJFMNSSDOXBSR-UHFFFAOYSA-N
Compound name
[4-(bromomethyl)-2-oxochromen-7-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

83
Patents

295.9684 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.97568 153.0
[M+Na]+ 318.95762 165.9
[M-H]- 294.96112 161.4
[M+NH4]+ 314.00222 172.2
[M+K]+ 334.93156 156.8
[M+H-H2O]+ 278.96566 152.8
[M+HCOO]- 340.96660 173.2
[M+CH3COO]- 354.98225 197.7
[M+Na-2H]- 316.94307 161.2
[M]+ 295.96785 176.4
[M]- 295.96895 176.4
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