CID 735358

53164-36-6

Structural Information

Molecular Formula
C12H11NO3
SMILES
CC1=C(C2=C(C=C1)C(=O)C(=CN2)C(=O)O)C
InChI
InChI=1S/C12H11NO3/c1-6-3-4-8-10(7(6)2)13-5-9(11(8)14)12(15)16/h3-5H,1-2H3,(H,13,14)(H,15,16)
InChIKey
NDYCTYRHTJYACP-UHFFFAOYSA-N
Compound name
7,8-dimethyl-4-oxo-1H-quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

217.0739 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.08118 145.4
[M+Na]+ 240.06312 159.3
[M+NH4]+ 235.10772 152.6
[M+K]+ 256.03706 153.8
[M-H]- 216.06662 146.1
[M+Na-2H]- 238.04857 150.5
[M]+ 217.07335 147.5
[M]- 217.07445 147.5
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

patents stripe