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

444
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

literature stripe

Patent stripe

patents stripe