CID 3749266

355421-10-2

Structural Information

Molecular Formula
C22H22ClNO2
SMILES
CCCCCOC(=O)C1=CC(=NC2=C1C=C(C=C2)Cl)C3=CC=C(C=C3)C
InChI
InChI=1S/C22H22ClNO2/c1-3-4-5-12-26-22(25)19-14-21(16-8-6-15(2)7-9-16)24-20-11-10-17(23)13-18(19)20/h6-11,13-14H,3-5,12H2,1-2H3
InChIKey
YAOANGHVRCQWAH-UHFFFAOYSA-N
Compound name
pentyl 6-chloro-2-(4-methylphenyl)quinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

367.1339 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.14118 188.6
[M+Na]+ 390.12312 197.3
[M-H]- 366.12662 194.4
[M+NH4]+ 385.16772 201.7
[M+K]+ 406.09706 190.3
[M+H-H2O]+ 350.13116 179.4
[M+HCOO]- 412.13210 203.5
[M+CH3COO]- 426.14775 217.8
[M+Na-2H]- 388.10857 190.8
[M]+ 367.13335 194.7
[M]- 367.13445 194.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.