CID 29999

U 2556

Structural Information

Molecular Formula
C14H19NO3
SMILES
C1CCCN(CC1)CC(=O)C2=CC(=C(C=C2)O)O
InChI
InChI=1S/C14H19NO3/c16-12-6-5-11(9-13(12)17)14(18)10-15-7-3-1-2-4-8-15/h5-6,9,16-17H,1-4,7-8,10H2
InChIKey
HXEXAVBFVYCOOG-UHFFFAOYSA-N
Compound name
2-(azepan-1-yl)-1-(3,4-dihydroxyphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.13649 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.14377 156.3
[M+Na]+ 272.12571 165.0
[M+NH4]+ 267.17031 162.3
[M+K]+ 288.09965 161.4
[M-H]- 248.12921 157.6
[M+Na-2H]- 270.11116 161.1
[M]+ 249.13594 157.7
[M]- 249.13704 157.7
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

No patent data available for this compound.