CID 13778639

8-bromocubane-1-carboxylic acid

Structural Information

Molecular Formula
C9H7BrO2
SMILES
C12C3C4C1(C5C2C3(C45)Br)C(=O)O
InChI
InChI=1S/C9H7BrO2/c10-9-4-1-5(9)3-6(9)2(4)8(1,3)7(11)12/h1-6H,(H,11,12)
InChIKey
AKHPZYGHNKTNFN-UHFFFAOYSA-N
Compound name
4-bromocubane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

225.96294 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.970216 189.6
[M+Na]+ 248.952158 191.4
[M-H]- 224.955664 194.0
[M+NH4]+ 243.996763 187.0
[M+K]+ 264.926098 192.9
[M+H-H2O]+ 208.960200 181.1
[M+HCOO]- 270.961141 191.2
[M+CH3COO]- 284.976791 259.2
[M+Na-2H]- 246.937606 186.5
[M]+ 225.96239142 213.1
[M]- 225.96348858 213.1
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

No patent data available for this compound.