CID 2842771

5,7-dimethyladamantane-1,3-dicarboxylic acid

Structural Information

Molecular Formula
C14H20O4
SMILES
CC12CC3(CC(C1)(CC(C2)(C3)C(=O)O)C(=O)O)C
InChI
InChI=1S/C14H20O4/c1-11-3-12(2)6-13(4-11,9(15)16)8-14(5-11,7-12)10(17)18/h3-8H2,1-2H3,(H,15,16)(H,17,18)
InChIKey
KGFHKUZOSKDAKW-UHFFFAOYSA-N
Compound name
5,7-dimethyladamantane-1,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

62
Patents

252.13615 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.14343 165.0
[M+Na]+ 275.12537 169.3
[M-H]- 251.12887 158.1
[M+NH4]+ 270.16997 192.8
[M+K]+ 291.09931 165.8
[M+H-H2O]+ 235.13341 159.7
[M+HCOO]- 297.13435 167.1
[M+CH3COO]- 311.15000 172.6
[M+Na-2H]- 273.11082 175.4
[M]+ 252.13560 166.4
[M]- 252.13670 166.4
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