CID 139026395

Rac-(1r,4s,5s)-4-(iodomethyl)bicyclo[3.1.0]hexan-2-one

Structural Information

Molecular Formula
C7H9IO
SMILES
C1[C@@H]2[C@H]1C(=O)C[C@H]2CI
InChI
InChI=1S/C7H9IO/c8-3-4-1-7(9)6-2-5(4)6/h4-6H,1-3H2/t4-,5-,6-/m0/s1
InChIKey
DRBIIRZSOZCNCN-ZLUOBGJFSA-N
Compound name
(1S,4R,5R)-4-(iodomethyl)bicyclo[3.1.0]hexan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

235.9698 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.97708 129.1
[M+Na]+ 258.95902 133.2
[M-H]- 234.96252 128.1
[M+NH4]+ 254.00362 144.7
[M+K]+ 274.93296 135.8
[M+H-H2O]+ 218.96706 121.1
[M+HCOO]- 280.96800 147.1
[M+CH3COO]- 294.98365 184.8
[M+Na-2H]- 256.94447 123.2
[M]+ 235.96925 129.0
[M]- 235.97035 129.0
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

No patent data available for this compound.