CID 853559

2-adamantan-1-yl-malonic 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

79
Patents

238.12051 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.127786 156.3
[M+Na]+ 261.109728 156.7
[M-H]- 237.113234 148.5
[M+NH4]+ 256.154333 178.8
[M+K]+ 277.083668 154.5
[M+H-H2O]+ 221.117770 151.8
[M+HCOO]- 283.118711 158.1
[M+CH3COO]- 297.134361 163.2
[M+Na-2H]- 259.095176 163.7
[M]+ 238.11996142 155.2
[M]- 238.12105858 155.2
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