CID 61781072

7,8-dimethyl-2-(1-methyl-1h-pyrazol-4-yl)quinoline-4-carboxylic acid

Structural Information

Molecular Formula

C₁₆H₁₅N₃O₂

SMILES

CC1=C(C2=C(C=C1)C(=CC(=N2)C3=CN(N=C3)C)C(=O)O)C

InChI

InChI=1S/C16H15N3O2/c1-9-4-5-12-13(16(20)21)6-14(18-15(12)10(9)2)11-7-17-19(3)8-11/h4-8H,1-3H3,(H,20,21)

InChIKey

YKBUKZAOYXVVJN-UHFFFAOYSA-N

Compound name

7,8-dimethyl-2-(1-methylpyrazol-4-yl)quinoline-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 281.11642 Da
Monoisotopic Mass: 2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	282.123696	165.3
[M+Na]+	304.105638	177.3
[M-H]-	280.109144	169.4
[M+NH4]+	299.150243	180.0
[M+K]+	320.079578	171.8
[M+H-H2O]+	264.113680	156.7
[M+HCOO]-	326.114621	184.9
[M+CH3COO]-	340.130271	177.5
[M+Na-2H]-	302.091086	168.2
[M]+	281.11587142	169.2
[M]-	281.11696858	169.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.