CID 56851120

Schembl18825566

Structural Information

Molecular Formula
C13H15NO3
SMILES
C1CC(=O)NC2=C1C=CC(=C2)OCCCC=O
InChI
InChI=1S/C13H15NO3/c15-7-1-2-8-17-11-5-3-10-4-6-13(16)14-12(10)9-11/h3,5,7,9H,1-2,4,6,8H2,(H,14,16)
InChIKey
UEXWWBPDALYPLF-UHFFFAOYSA-N
Compound name
4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]butanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

233.1052 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.11248 150.9
[M+Na]+ 256.09442 157.8
[M-H]- 232.09792 152.1
[M+NH4]+ 251.13902 167.8
[M+K]+ 272.06836 153.9
[M+H-H2O]+ 216.10246 143.8
[M+HCOO]- 278.10340 169.3
[M+CH3COO]- 292.11905 188.3
[M+Na-2H]- 254.07987 156.5
[M]+ 233.10465 150.5
[M]- 233.10575 150.5
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