CID 2794573

71556-74-6

Structural Information

Molecular Formula
C15H21NO2
SMILES
CCC1(CCCCN(C1=O)C)C2=CC(=CC=C2)O
InChI
InChI=1S/C15H21NO2/c1-3-15(12-7-6-8-13(17)11-12)9-4-5-10-16(2)14(15)18/h6-8,11,17H,3-5,9-10H2,1-2H3
InChIKey
YFSJZMANJNLCOQ-UHFFFAOYSA-N
Compound name
3-ethyl-3-(3-hydroxyphenyl)-1-methylazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

247.15723 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.164506 155.0
[M+Na]+ 270.146448 159.9
[M-H]- 246.149954 159.8
[M+NH4]+ 265.191053 171.2
[M+K]+ 286.120388 160.7
[M+H-H2O]+ 230.154490 148.3
[M+HCOO]- 292.155431 171.9
[M+CH3COO]- 306.171081 193.4
[M+Na-2H]- 268.131896 157.8
[M]+ 247.15668142 149.4
[M]- 247.15777858 149.4
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