CID 12010647

3,5-dihydroxyadamantane-1-carboxylic acid

Structural Information

Molecular Formula
C11H16O4
SMILES
C1C2CC3(CC1(CC(C2)(C3)O)C(=O)O)O
InChI
InChI=1S/C11H16O4/c12-8(13)9-1-7-2-10(14,4-9)6-11(15,3-7)5-9/h7,14-15H,1-6H2,(H,12,13)
InChIKey
MDTVSQIPVYZMKT-UHFFFAOYSA-N
Compound name
3,5-dihydroxyadamantane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

92
Patents

212.10486 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.112136 152.7
[M+Na]+ 235.094078 156.8
[M-H]- 211.097584 144.8
[M+NH4]+ 230.138683 179.9
[M+K]+ 251.068018 153.3
[M+H-H2O]+ 195.102120 148.0
[M+HCOO]- 257.103061 155.4
[M+CH3COO]- 271.118711 160.7
[M+Na-2H]- 233.079526 164.6
[M]+ 212.10431142 152.4
[M]- 212.10540858 152.4
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

patents stripe