CID 13301610

93591-71-0

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]+ 248.164506 153.6
[M+Na]+ 270.146448 156.7
[M-H]- 246.149954 160.3
[M+NH4]+ 265.191053 169.8
[M+K]+ 286.120388 160.6
[M+H-H2O]+ 230.154490 147.9
[M+HCOO]- 292.155431 172.9
[M+CH3COO]- 306.171081 201.6
[M+Na-2H]- 268.131896 158.3
[M]+ 247.15668142 151.6
[M]- 247.15777858 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.