CID 3011568

Methyl 3-[2-(2-adamantyl)-1h-imidazol-4-yl]propanoate

Structural Information

Molecular Formula
C17H24N2O2
SMILES
COC(=O)CCC1=CN=C(N1)C2C3CC4CC(C3)CC2C4
InChI
InChI=1S/C17H24N2O2/c1-21-15(20)3-2-14-9-18-17(19-14)16-12-5-10-4-11(7-12)8-13(16)6-10/h9-13,16H,2-8H2,1H3,(H,18,19)
InChIKey
PKPCERZYBDOHKV-UHFFFAOYSA-N
Compound name
methyl 3-[2-(2-adamantyl)-1H-imidazol-5-yl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

288.18378 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.19106 167.1
[M+Na]+ 311.17300 168.5
[M-H]- 287.17650 161.4
[M+NH4]+ 306.21760 186.2
[M+K]+ 327.14694 164.3
[M+H-H2O]+ 271.18104 159.6
[M+HCOO]- 333.18198 170.8
[M+CH3COO]- 347.19763 173.7
[M+Na-2H]- 309.15845 171.8
[M]+ 288.18323 167.7
[M]- 288.18433 167.7
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

No patent data available for this compound.