CID 224644

Vacquinol-1

Structural Information

Molecular Formula
C21H21ClN2O
SMILES
C1CCNC(C1)C(C2=CC(=NC3=CC=CC=C32)C4=CC=C(C=C4)Cl)O
InChI
InChI=1S/C21H21ClN2O/c22-15-10-8-14(9-11-15)20-13-17(16-5-1-2-6-18(16)24-20)21(25)19-7-3-4-12-23-19/h1-2,5-6,8-11,13,19,21,23,25H,3-4,7,12H2
InChIKey
VKLJPGAHSLIQKH-UHFFFAOYSA-N
Compound name
[2-(4-chlorophenyl)quinolin-4-yl]-piperidin-2-ylmethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

14
References

63
Patents

352.13425 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.14153 182.9
[M+Na]+ 375.12347 188.2
[M-H]- 351.12697 186.6
[M+NH4]+ 370.16807 192.6
[M+K]+ 391.09741 179.4
[M+H-H2O]+ 335.13151 172.5
[M+HCOO]- 397.13245 190.3
[M+CH3COO]- 411.14810 190.3
[M+Na-2H]- 373.10892 185.1
[M]+ 352.13370 177.7
[M]- 352.13480 177.7
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

patents stripe