CID 12387306

3-bromochroman-4-one

Structural Information

Molecular Formula
C9H7BrO2
SMILES
C1C(C(=O)C2=CC=CC=C2O1)Br
InChI
InChI=1S/C9H7BrO2/c10-7-5-12-8-4-2-1-3-6(8)9(7)11/h1-4,7H,5H2
InChIKey
FTRRZJIVFMSIJJ-UHFFFAOYSA-N
Compound name
3-bromo-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

90
Patents

225.96294 Da
Monoisotopic Mass

2.3
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