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 165.8
[M+Na]+ 312.15702 170.2
[M-H]- 288.16052 173.3
[M+NH4]+ 307.20162 177.6
[M+K]+ 328.13096 172.9
[M+H-H2O]+ 272.16506 158.2
[M+HCOO]- 334.16600 179.1
[M+CH3COO]- 348.18165 175.8
[M+Na-2H]- 310.14247 168.6
[M]+ 289.16725 161.4
[M]- 289.16835 161.4
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.