CID 66554385

7-bromo-3,4-dihydro-1h-2-benzopyran-1-one

Structural Information

Molecular Formula
C9H7BrO2
SMILES
C1COC(=O)C2=C1C=CC(=C2)Br
InChI
InChI=1S/C9H7BrO2/c10-7-2-1-6-3-4-12-9(11)8(6)5-7/h1-2,5H,3-4H2
InChIKey
PAMOJTCNFNGBLS-UHFFFAOYSA-N
Compound name
7-bromo-3,4-dihydroisochromen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

225.96294 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.97022 138.1
[M+Na]+ 248.95216 149.9
[M-H]- 224.95566 146.0
[M+NH4]+ 243.99676 159.8
[M+K]+ 264.92610 140.7
[M+H-H2O]+ 208.96020 138.8
[M+HCOO]- 270.96114 157.1
[M+CH3COO]- 284.97679 185.2
[M+Na-2H]- 246.93761 147.8
[M]+ 225.96239 156.2
[M]- 225.96349 156.2
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