CID 43142358

1-(prop-2-enoyl)-1,2,3,4-tetrahydroquinoline-6-carboxylic acid

Structural Information

Molecular Formula
C13H13NO3
SMILES
C=CC(=O)N1CCCC2=C1C=CC(=C2)C(=O)O
InChI
InChI=1S/C13H13NO3/c1-2-12(15)14-7-3-4-9-8-10(13(16)17)5-6-11(9)14/h2,5-6,8H,1,3-4,7H2,(H,16,17)
InChIKey
NKAGETFKNHKSIX-UHFFFAOYSA-N
Compound name
1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

231.08954 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.096816 149.8
[M+Na]+ 254.078758 156.5
[M-H]- 230.082264 151.2
[M+NH4]+ 249.123363 166.6
[M+K]+ 270.052698 153.1
[M+H-H2O]+ 214.086800 143.2
[M+HCOO]- 276.087741 166.4
[M+CH3COO]- 290.103391 188.7
[M+Na-2H]- 252.064206 153.1
[M]+ 231.08899142 147.4
[M]- 231.09008858 147.4
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