CID 68919769

28619-76-3

Structural Information

Molecular Formula
C9H9BrO2
SMILES
C1[C@@H]([C@H](C2=CC=CC=C2O1)O)Br
InChI
InChI=1S/C9H9BrO2/c10-7-5-12-8-4-2-1-3-6(8)9(7)11/h1-4,7,9,11H,5H2/t7-,9-/m0/s1
InChIKey
IRKFPBGYQHADRB-CBAPKCEASA-N
Compound name
(3S,4S)-3-bromo-3,4-dihydro-2H-chromen-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

227.97859 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.985866 140.7
[M+Na]+ 250.967808 151.7
[M-H]- 226.971314 147.2
[M+NH4]+ 246.012413 161.7
[M+K]+ 266.941748 142.1
[M+H-H2O]+ 210.975850 141.5
[M+HCOO]- 272.976791 158.0
[M+CH3COO]- 286.992441 183.6
[M+Na-2H]- 248.953256 149.8
[M]+ 227.97804142 157.7
[M]- 227.97913858 157.7
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