CID 1217108

Isobutyl 6-chloro-2-(4-methylphenyl)-4-quinolinecarboxylate

Structural Information

Molecular Formula
C21H20ClNO2
SMILES
CC1=CC=C(C=C1)C2=NC3=C(C=C(C=C3)Cl)C(=C2)C(=O)OCC(C)C
InChI
InChI=1S/C21H20ClNO2/c1-13(2)12-25-21(24)18-11-20(15-6-4-14(3)5-7-15)23-19-9-8-16(22)10-17(18)19/h4-11,13H,12H2,1-3H3
InChIKey
QIRVSYCGRKFUAR-UHFFFAOYSA-N
Compound name
2-methylpropyl 6-chloro-2-(4-methylphenyl)quinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.11826 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.12554 183.1
[M+Na]+ 376.10748 192.0
[M-H]- 352.11098 189.3
[M+NH4]+ 371.15208 196.8
[M+K]+ 392.08142 185.7
[M+H-H2O]+ 336.11552 174.5
[M+HCOO]- 398.11646 197.4
[M+CH3COO]- 412.13211 215.7
[M+Na-2H]- 374.09293 184.8
[M]+ 353.11771 188.4
[M]- 353.11881 188.4
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.