CID 853559

1-adamantylmalonic acid

Structural Information

Molecular Formula
C13H18O4
SMILES
C1C2CC3CC1CC(C2)(C3)C(C(=O)O)C(=O)O
InChI
InChI=1S/C13H18O4/c14-11(15)10(12(16)17)13-4-7-1-8(5-13)3-9(2-7)6-13/h7-10H,1-6H2,(H,14,15)(H,16,17)
InChIKey
PJDWEIFODWCDAV-UHFFFAOYSA-N
Compound name
2-(1-adamantyl)propanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

73
Patents

238.12051 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.12779 152.1
[M+Na]+ 261.10973 158.2
[M+NH4]+ 256.15433 162.4
[M+K]+ 277.08367 152.2
[M-H]- 237.11323 147.2
[M+Na-2H]- 259.09518 146.6
[M]+ 238.11996 151.3
[M]- 238.12106 151.3
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

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