CID 10889025

(1alpha,5alpha)-4alpha-bromo-3beta-hydroxybicyclo[3.2.0]heptan-7-one

Structural Information

Molecular Formula
C7H9BrO2
SMILES
C1[C@H]2[C@H](CC2=O)[C@H]([C@@H]1O)Br
InChI
InChI=1S/C7H9BrO2/c8-7-4-2-5(9)3(4)1-6(7)10/h3-4,6-7,10H,1-2H2/t3-,4-,6+,7+/m0/s1
InChIKey
PZDPQFNHGDOCGG-VEVTUDRCSA-N
Compound name
(1S,2R,3R,5S)-2-bromo-3-hydroxybicyclo[3.2.0]heptan-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

203.97859 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.98587 128.2
[M+Na]+ 226.96781 139.1
[M-H]- 202.97131 134.4
[M+NH4]+ 222.01241 147.1
[M+K]+ 242.94175 131.6
[M+H-H2O]+ 186.97585 125.7
[M+HCOO]- 248.97679 146.2
[M+CH3COO]- 262.99244 183.8
[M+Na-2H]- 224.95326 133.6
[M]+ 203.97804 152.5
[M]- 203.97914 152.5
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