CID 85698

3-methyl-1-adamantaneacetic acid

Structural Information

Molecular Formula
C13H20O2
SMILES
CC12CC3CC(C1)CC(C3)(C2)CC(=O)O
InChI
InChI=1S/C13H20O2/c1-12-3-9-2-10(4-12)6-13(5-9,8-12)7-11(14)15/h9-10H,2-8H2,1H3,(H,14,15)
InChIKey
OIASGIUDXARLDU-UHFFFAOYSA-N
Compound name
2-(3-methyl-1-adamantyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

90
Patents

208.14633 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.153606 152.9
[M+Na]+ 231.135548 155.6
[M-H]- 207.139054 147.1
[M+NH4]+ 226.180153 179.7
[M+K]+ 247.109488 152.1
[M+H-H2O]+ 191.143590 147.1
[M+HCOO]- 253.144531 157.8
[M+CH3COO]- 267.160181 161.2
[M+Na-2H]- 229.120996 162.9
[M]+ 208.14578142 152.7
[M]- 208.14687858 152.7
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