CID 121894

4-bromomethyl-7-methoxycoumarin

Structural Information

Molecular Formula
C11H9BrO3
SMILES
COC1=CC2=C(C=C1)C(=CC(=O)O2)CBr
InChI
InChI=1S/C11H9BrO3/c1-14-8-2-3-9-7(6-12)4-11(13)15-10(9)5-8/h2-5H,6H2,1H3
InChIKey
CTENSLORRMFPDH-UHFFFAOYSA-N
Compound name
4-(bromomethyl)-7-methoxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

35
References

453
Patents

267.9735 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.98078 146.7
[M+Na]+ 290.96272 160.2
[M-H]- 266.96622 155.2
[M+NH4]+ 286.00732 167.2
[M+K]+ 306.93666 150.8
[M+H-H2O]+ 250.97076 146.8
[M+HCOO]- 312.97170 167.8
[M+CH3COO]- 326.98735 193.4
[M+Na-2H]- 288.94817 156.5
[M]+ 267.97295 169.8
[M]- 267.97405 169.8
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

No patent data available for this compound.