CID 721642

303796-69-2

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 150.5
[M+Na]+ 254.07876 156.3
[M-H]- 230.08226 151.5
[M+NH4]+ 249.12336 167.0
[M+K]+ 270.05270 152.9
[M+H-H2O]+ 214.08680 143.6
[M+HCOO]- 276.08774 167.1
[M+CH3COO]- 290.10339 186.8
[M+Na-2H]- 252.06421 154.4
[M]+ 231.08899 147.6
[M]- 231.09009 147.6
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