CID 3012211

2-(2-adamantyl)quinoline-4-carboxylic acid

Structural Information

Molecular Formula
C20H21NO2
SMILES
C1C2CC3CC1CC(C2)C3C4=NC5=CC=CC=C5C(=C4)C(=O)O
InChI
InChI=1S/C20H21NO2/c22-20(23)16-10-18(21-17-4-2-1-3-15(16)17)19-13-6-11-5-12(8-13)9-14(19)7-11/h1-4,10-14,19H,5-9H2,(H,22,23)
InChIKey
ZYIWLHNMGBUSCM-UHFFFAOYSA-N
Compound name
2-(2-adamantyl)quinoline-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

307.15723 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.164506 166.5
[M+Na]+ 330.146448 167.7
[M-H]- 306.149954 162.9
[M+NH4]+ 325.191053 184.4
[M+K]+ 346.120388 162.5
[M+H-H2O]+ 290.154490 156.9
[M+HCOO]- 352.155431 168.7
[M+CH3COO]- 366.171081 172.7
[M+Na-2H]- 328.131896 174.5
[M]+ 307.15668142 165.2
[M]- 307.15777858 165.2
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.