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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.11248 154.3
[M+Na]+ 268.09442 163.5
[M-H]- 244.09792 155.5
[M+NH4]+ 263.13902 170.6
[M+K]+ 284.06836 159.3
[M+H-H2O]+ 228.10246 148.5
[M+HCOO]- 290.10340 171.1
[M+CH3COO]- 304.11905 190.1
[M+Na-2H]- 266.07987 159.8
[M]+ 245.10465 154.5
[M]- 245.10575 154.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe