CID 429307

2-(3-hydroxyadamantan-1-yl)acetic acid

Structural Information

Molecular Formula
C12H18O3
SMILES
C1C2CC3(CC1CC(C2)(C3)O)CC(=O)O
InChI
InChI=1S/C12H18O3/c13-10(14)6-11-2-8-1-9(3-11)5-12(15,4-8)7-11/h8-9,15H,1-7H2,(H,13,14)
InChIKey
JFMDWSCOQLUOCZ-UHFFFAOYSA-N
Compound name
2-(3-hydroxy-1-adamantyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

53
Patents

210.1256 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.13288 151.8
[M+Na]+ 233.11482 154.5
[M-H]- 209.11832 144.7
[M+NH4]+ 228.15942 177.8
[M+K]+ 249.08876 151.1
[M+H-H2O]+ 193.12286 146.7
[M+HCOO]- 255.12380 155.7
[M+CH3COO]- 269.13945 159.8
[M+Na-2H]- 231.10027 162.3
[M]+ 210.12505 151.3
[M]- 210.12615 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

patents stripe