CID 720019

1,6,8-trimethyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

Structural Information

Molecular Formula
C13H13NO3
SMILES
CC1=CC(=C2C(=C1)C(=O)C(=CN2C)C(=O)O)C
InChI
InChI=1S/C13H13NO3/c1-7-4-8(2)11-9(5-7)12(15)10(13(16)17)6-14(11)3/h4-6H,1-3H3,(H,16,17)
InChIKey
MTFWFBGIIMPBAE-UHFFFAOYSA-N
Compound name
1,6,8-trimethyl-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

231.08954 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.09682 147.4
[M+Na]+ 254.07876 158.9
[M-H]- 230.08226 150.7
[M+NH4]+ 249.12336 165.5
[M+K]+ 270.05270 155.3
[M+H-H2O]+ 214.08680 141.3
[M+HCOO]- 276.08774 167.7
[M+CH3COO]- 290.10339 192.4
[M+Na-2H]- 252.06421 151.7
[M]+ 231.08899 150.5
[M]- 231.09009 150.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.