CID 11974621

1027546-34-4

Structural Information

Molecular Formula

C₁₄H₁₅NO₃

SMILES

CC(C)(C)C1=CC2=C(C=C1)NC=C(C2=O)C(=O)O

InChI

InChI=1S/C14H15NO3/c1-14(2,3)8-4-5-11-9(6-8)12(16)10(7-15-11)13(17)18/h4-7H,1-3H3,(H,15,16)(H,17,18)

InChIKey

HZDOTDHRGIDSHM-UHFFFAOYSA-N

Compound name

6-tert-butyl-4-oxo-1H-quinoline-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 245.1052 Da
Monoisotopic Mass: 3.5
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]+	246.112476	154.3
[M+Na]+	268.094418	163.5
[M-H]-	244.097924	155.5
[M+NH4]+	263.139023	170.6
[M+K]+	284.068358	159.3
[M+H-H2O]+	228.102460	148.5
[M+HCOO]-	290.103401	171.1
[M+CH3COO]-	304.119051	190.1
[M+Na-2H]-	266.079866	159.8
[M]+	245.10465142	154.5
[M]-	245.10574858	154.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe