CID 870990

2-(adamantan-2-yl)acetic acid

Structural Information

Molecular Formula
C12H18O2
SMILES
C1C2CC3CC1CC(C2)C3CC(=O)O
InChI
InChI=1S/C12H18O2/c13-12(14)6-11-9-2-7-1-8(4-9)5-10(11)3-7/h7-11H,1-6H2,(H,13,14)
InChIKey
KVBKBENCOHRLFW-UHFFFAOYSA-N
Compound name
2-(2-adamantyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

179
Patents

194.13068 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.137956 144.6
[M+Na]+ 217.119898 146.1
[M-H]- 193.123404 138.7
[M+NH4]+ 212.164503 168.3
[M+K]+ 233.093838 143.4
[M+H-H2O]+ 177.127940 139.8
[M+HCOO]- 239.128881 150.1
[M+CH3COO]- 253.144531 153.1
[M+Na-2H]- 215.105346 153.2
[M]+ 194.13013142 143.8
[M]- 194.13122858 143.8
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