CID 3011570

3-[2-(2-adamantyl)-1h-imidazol-4-yl]propanoic acid

Structural Information

Molecular Formula
C16H22N2O2
SMILES
C1C2CC3CC1CC(C2)C3C4=NC=C(N4)CCC(=O)O
InChI
InChI=1S/C16H22N2O2/c19-14(20)2-1-13-8-17-16(18-13)15-11-4-9-3-10(6-11)7-12(15)5-9/h8-12,15H,1-7H2,(H,17,18)(H,19,20)
InChIKey
QDMAFYCAHIMVKF-UHFFFAOYSA-N
Compound name
3-[2-(2-adamantyl)-1H-imidazol-5-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

274.16812 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.175396 162.6
[M+Na]+ 297.157338 164.0
[M-H]- 273.160844 155.8
[M+NH4]+ 292.201943 181.5
[M+K]+ 313.131278 159.4
[M+H-H2O]+ 257.165380 155.7
[M+HCOO]- 319.166321 165.2
[M+CH3COO]- 333.181971 169.0
[M+Na-2H]- 295.142786 167.6
[M]+ 274.16757142 161.4
[M]- 274.16866858 161.4
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

No patent data available for this compound.