CID 11746121

71592-44-4

Structural Information

Molecular Formula
C13H17NO2
SMILES
CN1CCCCC(C1=O)C2=CC(=CC=C2)O
InChI
InChI=1S/C13H17NO2/c1-14-8-3-2-7-12(13(14)16)10-5-4-6-11(15)9-10/h4-6,9,12,15H,2-3,7-8H2,1H3
InChIKey
IBNKFKLIUOMAQB-UHFFFAOYSA-N
Compound name
3-(3-hydroxyphenyl)-1-methylazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

219.12593 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.133206 146.4
[M+Na]+ 242.115148 151.3
[M-H]- 218.118654 151.3
[M+NH4]+ 237.159753 161.8
[M+K]+ 258.089088 152.7
[M+H-H2O]+ 202.123190 139.8
[M+HCOO]- 264.124131 164.1
[M+CH3COO]- 278.139781 188.2
[M+Na-2H]- 240.100596 149.3
[M]+ 219.12538142 140.0
[M]- 219.12647858 140.0
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