CID 57078

1-benzoxepin-5(2h)-one, 3,4-dihydro-7,8-dimethyl-4-(morpholinomethyl)-, hydrochloride

Structural Information

Molecular Formula
C17H23NO3
SMILES
CC1=CC2=C(C=C1C)OCCC(C2=O)CN3CCOCC3
InChI
InChI=1S/C17H23NO3/c1-12-9-15-16(10-13(12)2)21-6-3-14(17(15)19)11-18-4-7-20-8-5-18/h9-10,14H,3-8,11H2,1-2H3
InChIKey
QNXNMSJLVIVEKM-UHFFFAOYSA-N
Compound name
7,8-dimethyl-4-(morpholin-4-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

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.17508 173.0
[M+Na]+ 312.15702 183.9
[M+NH4]+ 307.20162 180.1
[M+K]+ 328.13096 178.7
[M-H]- 288.16052 178.6
[M+Na-2H]- 310.14247 176.3
[M]+ 289.16725 176.2
[M]- 289.16835 176.2
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.