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]+ 222.112476 146.3
[M+Na]+ 244.094418 150.1
[M-H]- 220.097924 149.6
[M+NH4]+ 239.139023 160.5
[M+K]+ 260.068358 151.6
[M+H-H2O]+ 204.102460 139.5
[M+HCOO]- 266.103401 163.0
[M+CH3COO]- 280.119051 183.9
[M+Na-2H]- 242.079866 149.8
[M]+ 221.10465142 138.7
[M]- 221.10574858 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.