CID 43143385

3-(4-hydroxyphenoxy)azepan-2-one

Structural Information

Molecular Formula
C12H15NO3
SMILES
C1CCNC(=O)C(C1)OC2=CC=C(C=C2)O
InChI
InChI=1S/C12H15NO3/c14-9-4-6-10(7-5-9)16-11-3-1-2-8-13-12(11)15/h4-7,11,14H,1-3,8H2,(H,13,15)
InChIKey
ZRDSKVPEERFXRU-UHFFFAOYSA-N
Compound name
3-(4-hydroxyphenoxy)azepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

221.1052 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.11248 146.3
[M+Na]+ 244.09442 150.1
[M-H]- 220.09792 149.6
[M+NH4]+ 239.13902 160.5
[M+K]+ 260.06836 151.6
[M+H-H2O]+ 204.10246 139.5
[M+HCOO]- 266.10340 163.0
[M+CH3COO]- 280.11905 183.9
[M+Na-2H]- 242.07987 149.8
[M]+ 221.10465 138.7
[M]- 221.10575 138.7
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.