CID 3024254

94278-93-0

Structural Information

Molecular Formula
C21H21NO4
SMILES
CCCCC1=CC2=C(C=C1OCC3=CC=CC=C3)NC=C(C2=O)C(=O)O
InChI
InChI=1S/C21H21NO4/c1-2-3-9-15-10-16-18(22-12-17(20(16)23)21(24)25)11-19(15)26-13-14-7-5-4-6-8-14/h4-8,10-12H,2-3,9,13H2,1H3,(H,22,23)(H,24,25)
InChIKey
RJKIJUZPBRQEJU-UHFFFAOYSA-N
Compound name
6-butyl-4-oxo-7-phenylmethoxy-1H-quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

351.14706 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.15434 183.3
[M+Na]+ 374.13628 190.5
[M-H]- 350.13978 186.8
[M+NH4]+ 369.18088 194.4
[M+K]+ 390.11022 184.5
[M+H-H2O]+ 334.14432 174.1
[M+HCOO]- 396.14526 200.5
[M+CH3COO]- 410.16091 210.9
[M+Na-2H]- 372.12173 185.9
[M]+ 351.14651 185.4
[M]- 351.14761 185.4
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

patents stripe