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]+ 290.17508 165.4
[M+Na]+ 312.15702 168.7
[M-H]- 288.16052 171.8
[M+NH4]+ 307.20162 178.1
[M+K]+ 328.13096 170.5
[M+H-H2O]+ 272.16506 157.6
[M+HCOO]- 334.16600 179.5
[M+CH3COO]- 348.18165 174.9
[M+Na-2H]- 310.14247 168.2
[M]+ 289.16725 159.9
[M]- 289.16835 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.