CID 64339

1,3-adamantanedicarboxylic acid

Structural Information

Molecular Formula
C12H16O4
SMILES
C1C2CC3(CC1CC(C2)(C3)C(=O)O)C(=O)O
InChI
InChI=1S/C12H16O4/c13-9(14)11-2-7-1-8(4-11)5-12(3-7,6-11)10(15)16/h7-8H,1-6H2,(H,13,14)(H,15,16)
InChIKey
PAVQGHWQOQZQEH-UHFFFAOYSA-N
Compound name
adamantane-1,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

13
References

2348
Patents

224.10486 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.112136 153.4
[M+Na]+ 247.094078 155.9
[M-H]- 223.097584 146.2
[M+NH4]+ 242.138683 178.6
[M+K]+ 263.068018 153.2
[M+H-H2O]+ 207.102120 148.7
[M+HCOO]- 269.103061 156.5
[M+CH3COO]- 283.118711 161.2
[M+Na-2H]- 245.079526 163.3
[M]+ 224.10431142 153.1
[M]- 224.10540858 153.1
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

patents stripe