CID 57082

96401-82-0

Structural Information

Molecular Formula
C17H23NO3
SMILES
COC1=CC2=C(C=C1)OCCC(C2=O)CN3CCCCC3
InChI
InChI=1S/C17H23NO3/c1-20-14-5-6-16-15(11-14)17(19)13(7-10-21-16)12-18-8-3-2-4-9-18/h5-6,11,13H,2-4,7-10,12H2,1H3
InChIKey
XUGOUMBLMFROGU-UHFFFAOYSA-N
Compound name
7-methoxy-4-(piperidin-1-ylmethyl)-3,4-dihydro-2H-1-benzoxepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.1678 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.175076 165.4
[M+Na]+ 312.157018 168.7
[M-H]- 288.160524 171.8
[M+NH4]+ 307.201623 178.1
[M+K]+ 328.130958 170.5
[M+H-H2O]+ 272.165060 157.6
[M+HCOO]- 334.166001 179.5
[M+CH3COO]- 348.181651 174.9
[M+Na-2H]- 310.142466 168.2
[M]+ 289.16725142 159.9
[M]- 289.16834858 159.9
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.