CID 56999

Dtxsid80914712

Structural Information

Molecular Formula
C10H9BrO2
SMILES
CC1C2=CC=CC=C2C(C(=O)O1)Br
InChI
InChI=1S/C10H9BrO2/c1-6-7-4-2-3-5-8(7)9(11)10(12)13-6/h2-6,9H,1H3
InChIKey
XFOSYZQHNVJUDK-UHFFFAOYSA-N
Compound name
4-bromo-1-methyl-1,4-dihydroisochromen-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

239.97859 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.985866 142.4
[M+Na]+ 262.967808 154.7
[M-H]- 238.971314 150.5
[M+NH4]+ 258.012413 163.9
[M+K]+ 278.941748 145.2
[M+H-H2O]+ 222.975850 143.1
[M+HCOO]- 284.976791 161.0
[M+CH3COO]- 298.992441 189.2
[M+Na-2H]- 260.953256 150.9
[M]+ 239.97804142 161.2
[M]- 239.97913858 161.2
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.