CID 13572415

7,7-dimethyl-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid

Structural Information

Molecular Formula
C12H13NO4
SMILES
CC1(CC2=C(C=C(C(=O)N2)C(=O)O)C(=O)C1)C
InChI
InChI=1S/C12H13NO4/c1-12(2)4-8-6(9(14)5-12)3-7(11(16)17)10(15)13-8/h3H,4-5H2,1-2H3,(H,13,15)(H,16,17)
InChIKey
MQRMDFYECNBBTG-UHFFFAOYSA-N
Compound name
7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

235.08446 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.09174 150.1
[M+Na]+ 258.07368 161.8
[M+NH4]+ 253.11828 157.7
[M+K]+ 274.04762 155.4
[M-H]- 234.07718 149.5
[M+Na-2H]- 256.05913 154.3
[M]+ 235.08391 151.4
[M]- 235.08501 151.4
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.