CID 4231833

2-(3,5,7-trimethyladamantan-1-yl)acetic acid

Structural Information

Molecular Formula
C15H24O2
SMILES
CC12CC3(CC(C1)(CC(C2)(C3)CC(=O)O)C)C
InChI
InChI=1S/C15H24O2/c1-12-5-13(2)7-14(3,6-12)10-15(8-12,9-13)4-11(16)17/h4-10H2,1-3H3,(H,16,17)
InChIKey
HBLNEFWHHZHWCJ-UHFFFAOYSA-N
Compound name
2-(3,5,7-trimethyl-1-adamantyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

236.17763 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.184906 163.4
[M+Na]+ 259.166848 167.9
[M-H]- 235.170354 158.0
[M+NH4]+ 254.211453 192.8
[M+K]+ 275.140788 163.5
[M+H-H2O]+ 219.174890 156.8
[M+HCOO]- 281.175831 167.3
[M+CH3COO]- 295.191481 171.6
[M+Na-2H]- 257.152296 173.9
[M]+ 236.17708142 164.8
[M]- 236.17817858 164.8
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