CID 12525226

(1r,4r,5s)-6,6-dimethyl-4-(tribromomethyl)-3-oxabicyclo(3.1.0)hexan-2-one

Structural Information

Molecular Formula
C8H9Br3O2
SMILES
CC1([C@@H]2[C@H]1C(=O)O[C@H]2C(Br)(Br)Br)C
InChI
InChI=1S/C8H9Br3O2/c1-7(2)3-4(7)6(12)13-5(3)8(9,10)11/h3-5H,1-2H3/t3-,4+,5-/m1/s1
InChIKey
ASKVAQUVJBPTBK-MROZADKFSA-N
Compound name
(1R,4R,5S)-6,6-dimethyl-4-(tribromomethyl)-3-oxabicyclo[3.1.0]hexan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

373.81528 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.82256 160.0
[M+Na]+ 396.80450 170.8
[M-H]- 372.80800 167.2
[M+NH4]+ 391.84910 174.2
[M+K]+ 412.77844 156.1
[M+H-H2O]+ 356.81254 175.0
[M+HCOO]- 418.81348 168.0
[M+CH3COO]- 432.82913 222.5
[M+Na-2H]- 394.78995 164.5
[M]+ 373.81473 201.4
[M]- 373.81583 201.4
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