CID 13301610

1-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-3-(dimethylamino)-1-propanone hydrochloride

Structural Information

Molecular Formula
C15H21NO2
SMILES
CN(C)CCC(=O)C1=CC2=C(C=C1)OCCCC2
InChI
InChI=1S/C15H21NO2/c1-16(2)9-8-14(17)12-6-7-15-13(11-12)5-3-4-10-18-15/h6-7,11H,3-5,8-10H2,1-2H3
InChIKey
GZDYEIKQKQOATK-UHFFFAOYSA-N
Compound name
3-(dimethylamino)-1-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

247.15723 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.16451 153.6
[M+Na]+ 270.14645 156.7
[M-H]- 246.14995 160.3
[M+NH4]+ 265.19105 169.8
[M+K]+ 286.12039 160.6
[M+H-H2O]+ 230.15449 147.9
[M+HCOO]- 292.15543 172.9
[M+CH3COO]- 306.17108 201.6
[M+Na-2H]- 268.13190 158.3
[M]+ 247.15668 151.6
[M]- 247.15778 151.6
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.