CID 276350

1,4-cubanedicarboxylic acid

Structural Information

Molecular Formula
C10H8O4
SMILES
C12C3C4C1(C5C2C3(C45)C(=O)O)C(=O)O
InChI
InChI=1S/C10H8O4/c11-7(12)9-1-2-4(9)6-5(9)3(1)10(2,6)8(13)14/h1-6H,(H,11,12)(H,13,14)
InChIKey
JFKXMJUMOJJTCQ-UHFFFAOYSA-N
Compound name
cubane-1,4-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

110
Patents

192.04225 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.049526 216.3
[M+Na]+ 215.031468 215.8
[M-H]- 191.034974 219.3
[M+NH4]+ 210.076073 211.5
[M+K]+ 231.005408 220.1
[M+H-H2O]+ 175.039510 204.3
[M+HCOO]- 237.040451 216.5
[M+CH3COO]- 251.056101 259.6
[M+Na-2H]- 213.016916 209.5
[M]+ 192.04170142 235.4
[M]- 192.04279858 235.4
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