CID 57066

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

Structural Information

Molecular Formula
C16H21NO3
SMILES
CC1=CC2=C(C=C1)OCCC(C2=O)CN3CCOCC3
InChI
InChI=1S/C16H21NO3/c1-12-2-3-15-14(10-12)16(18)13(4-7-20-15)11-17-5-8-19-9-6-17/h2-3,10,13H,4-9,11H2,1H3
InChIKey
PMXZVSQSHCQVNV-UHFFFAOYSA-N
Compound name
7-methyl-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

275.15213 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.159406 161.1
[M+Na]+ 298.141348 165.0
[M-H]- 274.144854 168.4
[M+NH4]+ 293.185953 173.1
[M+K]+ 314.115288 167.8
[M+H-H2O]+ 258.149390 153.5
[M+HCOO]- 320.150331 174.7
[M+CH3COO]- 334.165981 171.2
[M+Na-2H]- 296.126796 165.1
[M]+ 275.15158142 155.9
[M]- 275.15267858 155.9
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.