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]+ 236.091736 147.8
[M+Na]+ 258.073678 157.5
[M-H]- 234.077184 149.0
[M+NH4]+ 253.118283 166.4
[M+K]+ 274.047618 153.9
[M+H-H2O]+ 218.081720 142.6
[M+HCOO]- 280.082661 164.4
[M+CH3COO]- 294.098311 187.4
[M+Na-2H]- 256.059126 152.3
[M]+ 235.08391142 146.6
[M]- 235.08500858 146.6
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.