CID 10997192

Cubane-1-carboxylic acid

Structural Information

Molecular Formula
C9H8O2
SMILES
C12C3C4C1C5C2C3C45C(=O)O
InChI
InChI=1S/C9H8O2/c10-8(11)9-5-2-1-3(5)7(9)4(1)6(2)9/h1-7H,(H,10,11)
InChIKey
NVBIDTXRBMYRGD-UHFFFAOYSA-N
Compound name
cubane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

144
Patents

148.05243 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.05971 201.1
[M+Na]+ 171.04165 201.6
[M-H]- 147.04515 204.7
[M+NH4]+ 166.08625 197.0
[M+K]+ 187.01559 206.1
[M+H-H2O]+ 131.04969 189.1
[M+HCOO]- 193.05063 202.8
[M+CH3COO]- 207.06628 258.3
[M+Na-2H]- 169.02710 196.0
[M]+ 148.05188 220.5
[M]- 148.05298 220.5
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

patents stripe