CID 754344

Adamantane-1,3,5-tricarboxylic acid

Structural Information

Molecular Formula
C13H16O6
SMILES
C1C2CC3(CC1(CC(C2)(C3)C(=O)O)C(=O)O)C(=O)O
InChI
InChI=1S/C13H16O6/c14-8(15)11-1-7-2-12(4-11,9(16)17)6-13(3-7,5-11)10(18)19/h7H,1-6H2,(H,14,15)(H,16,17)(H,18,19)
InChIKey
IGSDAEDEJRBTEJ-UHFFFAOYSA-N
Compound name
adamantane-1,3,5-tricarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

133
Patents

268.0947 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.10198 164.1
[M+Na]+ 291.08392 166.7
[M-H]- 267.08742 155.4
[M+NH4]+ 286.12852 188.4
[M+K]+ 307.05786 164.4
[M+H-H2O]+ 251.09196 160.1
[M+HCOO]- 313.09290 164.5
[M+CH3COO]- 327.10855 196.7
[M+Na-2H]- 289.06937 173.7
[M]+ 268.09415 164.9
[M]- 268.09525 164.9
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