CID 21073935

8-bromochroman-4-one

Structural Information

Molecular Formula
C9H7BrO2
SMILES
C1COC2=C(C1=O)C=CC=C2Br
InChI
InChI=1S/C9H7BrO2/c10-7-3-1-2-6-8(11)4-5-12-9(6)7/h1-3H,4-5H2
InChIKey
RDFCRUZREBSOGO-UHFFFAOYSA-N
Compound name
8-bromo-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

50
Patents

225.96294 Da
Monoisotopic Mass

2.1
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

No literature data available for this compound.

Patent stripe

patents stripe