CID 3040649

Brn 1379773

Structural Information

Molecular Formula
C9H10Br2O4
SMILES
CC12C(C(C(=O)C1(O2)C)(CBr)Br)C(=O)O
InChI
InChI=1S/C9H10Br2O4/c1-7-4(5(12)13)9(11,3-10)6(14)8(7,2)15-7/h4H,3H2,1-2H3,(H,12,13)
InChIKey
APHOVDBTNBJYJW-UHFFFAOYSA-N
Compound name
3-bromo-3-(bromomethyl)-1,5-dimethyl-4-oxo-6-oxabicyclo[3.1.0]hexane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.8946 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.90188 151.9
[M+Na]+ 362.88382 165.9
[M-H]- 338.88732 160.1
[M+NH4]+ 357.92842 171.2
[M+K]+ 378.85776 152.3
[M+H-H2O]+ 322.89186 163.1
[M+HCOO]- 384.89280 163.8
[M+CH3COO]- 398.90845 208.3
[M+Na-2H]- 360.86927 159.3
[M]+ 339.89405 189.8
[M]- 339.89515 189.8
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.