CID 17039631

2,7,8-trimethylquinoline-3-carboxylic acid

Structural Information

Molecular Formula
C13H13NO2
SMILES
CC1=C(C2=NC(=C(C=C2C=C1)C(=O)O)C)C
InChI
InChI=1S/C13H13NO2/c1-7-4-5-10-6-11(13(15)16)9(3)14-12(10)8(7)2/h4-6H,1-3H3,(H,15,16)
InChIKey
KNGACCJHYQQKRJ-UHFFFAOYSA-N
Compound name
2,7,8-trimethylquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

215.09464 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.101916 145.8
[M+Na]+ 238.083858 156.2
[M-H]- 214.087364 148.7
[M+NH4]+ 233.128463 164.4
[M+K]+ 254.057798 152.6
[M+H-H2O]+ 198.091900 139.6
[M+HCOO]- 260.092841 165.8
[M+CH3COO]- 274.108491 189.7
[M+Na-2H]- 236.069306 150.8
[M]+ 215.09409142 147.8
[M]- 215.09518858 147.8
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

No patent data available for this compound.