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]+ 226.97022 189.6
[M+Na]+ 248.95216 191.4
[M-H]- 224.95566 194.0
[M+NH4]+ 243.99676 187.0
[M+K]+ 264.92610 192.9
[M+H-H2O]+ 208.96020 181.1
[M+HCOO]- 270.96114 191.2
[M+CH3COO]- 284.97679 259.2
[M+Na-2H]- 246.93761 186.5
[M]+ 225.96239 213.1
[M]- 225.96349 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.