CID 713494

3-(1-adamantyl)propanoic acid

Structural Information

Molecular Formula
C13H20O2
SMILES
C1C2CC3CC1CC(C2)(C3)CCC(=O)O
InChI
InChI=1S/C13H20O2/c14-12(15)1-2-13-6-9-3-10(7-13)5-11(4-9)8-13/h9-11H,1-8H2,(H,14,15)
InChIKey
MQLZRIWOJRILDI-UHFFFAOYSA-N
Compound name
3-(1-adamantyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

123
Patents

208.14633 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.153606 151.0
[M+Na]+ 231.135548 152.4
[M-H]- 207.139054 144.8
[M+NH4]+ 226.180153 175.8
[M+K]+ 247.109488 149.1
[M+H-H2O]+ 191.143590 145.4
[M+HCOO]- 253.144531 156.0
[M+CH3COO]- 267.160181 159.0
[M+Na-2H]- 229.120996 160.3
[M]+ 208.14578142 150.4
[M]- 208.14687858 150.4
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