CID 344400

7471-76-3

Structural Information

Molecular Formula
C12H11BrO3
SMILES
CC1=CC(=O)OC2=C1C=CC(=C2)OCCBr
InChI
InChI=1S/C12H11BrO3/c1-8-6-12(14)16-11-7-9(15-5-4-13)2-3-10(8)11/h2-3,6-7H,4-5H2,1H3
InChIKey
XLLJFWFFIDCGMI-UHFFFAOYSA-N
Compound name
7-(2-bromoethoxy)-4-methylchromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

281.98917 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.99645 151.5
[M+Na]+ 304.97839 164.6
[M-H]- 280.98189 159.8
[M+NH4]+ 300.02299 171.5
[M+K]+ 320.95233 155.0
[M+H-H2O]+ 264.98643 151.4
[M+HCOO]- 326.98737 172.3
[M+CH3COO]- 341.00302 196.2
[M+Na-2H]- 302.96384 160.7
[M]+ 281.98862 174.9
[M]- 281.98972 174.9
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