CID 721642

4-(3,4-dihydro-1(2h)-quinolinyl)-4-oxo-2-butenoic acid

Structural Information

Molecular Formula
C13H13NO3
SMILES
C1CC2=CC=CC=C2N(C1)C(=O)/C=C/C(=O)O
InChI
InChI=1S/C13H13NO3/c15-12(7-8-13(16)17)14-9-3-5-10-4-1-2-6-11(10)14/h1-2,4,6-8H,3,5,9H2,(H,16,17)/b8-7+
InChIKey
CBGATFOXQAAEQZ-BQYQJAHWSA-N
Compound name
(E)-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

231.08954 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.09682 151.5
[M+Na]+ 254.07876 162.4
[M+NH4]+ 249.12336 158.3
[M+K]+ 270.05270 156.9
[M-H]- 230.08226 151.5
[M+Na-2H]- 252.06421 155.2
[M]+ 231.08899 152.7
[M]- 231.09009 152.7
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