CID 10608622

8-bromoisochroman

Structural Information

Molecular Formula
C9H9BrO
SMILES
C1COCC2=C1C=CC=C2Br
InChI
InChI=1S/C9H9BrO/c10-9-3-1-2-7-4-5-11-6-8(7)9/h1-3H,4-6H2
InChIKey
AGVNTWBJYBSROH-UHFFFAOYSA-N
Compound name
8-bromo-3,4-dihydro-1H-isochromene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

211.98367 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.99095 134.0
[M+Na]+ 234.97289 138.7
[M+NH4]+ 230.01749 140.8
[M+K]+ 250.94683 137.9
[M-H]- 210.97639 137.2
[M+Na-2H]- 232.95834 138.2
[M]+ 211.98312 134.6
[M]- 211.98422 134.6
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