CID 12500321

Schembl6592913

Structural Information

Molecular Formula
C14H15BrO3
SMILES
CC1=CC(=O)OC2=C1C=CC(=C2)OCCCCBr
InChI
InChI=1S/C14H15BrO3/c1-10-8-14(16)18-13-9-11(4-5-12(10)13)17-7-3-2-6-15/h4-5,8-9H,2-3,6-7H2,1H3
InChIKey
BWDZTJPHKMVHSI-UHFFFAOYSA-N
Compound name
7-(4-bromobutoxy)-4-methylchromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

14
Patents

310.02045 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.02773 161.2
[M+Na]+ 333.00967 173.4
[M-H]- 309.01317 169.0
[M+NH4]+ 328.05427 179.9
[M+K]+ 348.98361 163.2
[M+H-H2O]+ 293.01771 160.5
[M+HCOO]- 355.01865 181.2
[M+CH3COO]- 369.03430 201.8
[M+Na-2H]- 330.99512 169.2
[M]+ 310.01990 185.1
[M]- 310.02100 185.1
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