CID 693021

2-(5-methylfuran-2-yl)quinoline-4-carboxylic acid

Structural Information

Molecular Formula
C15H11NO3
SMILES
CC1=CC=C(O1)C2=NC3=CC=CC=C3C(=C2)C(=O)O
InChI
InChI=1S/C15H11NO3/c1-9-6-7-14(19-9)13-8-11(15(17)18)10-4-2-3-5-12(10)16-13/h2-8H,1H3,(H,17,18)
InChIKey
GRJBJZDHYLETNS-UHFFFAOYSA-N
Compound name
2-(5-methylfuran-2-yl)quinoline-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

11
Patents

253.0739 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.081176 153.9
[M+Na]+ 276.063118 164.7
[M-H]- 252.066624 161.0
[M+NH4]+ 271.107723 170.7
[M+K]+ 292.037058 161.5
[M+H-H2O]+ 236.071160 146.8
[M+HCOO]- 298.072101 176.1
[M+CH3COO]- 312.087751 167.5
[M+Na-2H]- 274.048566 159.7
[M]+ 253.07335142 157.8
[M]- 253.07444858 157.8
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