CID 3012206

4-(2-adamantyl)quinoline-3-carboxylic acid

Structural Information

Molecular Formula
C20H21NO2
SMILES
C1C2CC3CC1CC(C2)C3C4=C(C=NC5=CC=CC=C54)C(=O)O
InChI
InChI=1S/C20H21NO2/c22-20(23)16-10-21-17-4-2-1-3-15(17)19(16)18-13-6-11-5-12(8-13)9-14(18)7-11/h1-4,10-14,18H,5-9H2,(H,22,23)
InChIKey
DMCNMVDZNCCFFB-UHFFFAOYSA-N
Compound name
4-(2-adamantyl)quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

307.15723 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.16451 166.5
[M+Na]+ 330.14645 167.7
[M-H]- 306.14995 162.9
[M+NH4]+ 325.19105 184.4
[M+K]+ 346.12039 162.5
[M+H-H2O]+ 290.15449 156.9
[M+HCOO]- 352.15543 168.7
[M+CH3COO]- 366.17108 172.7
[M+Na-2H]- 328.13190 174.5
[M]+ 307.15668 165.2
[M]- 307.15778 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.