CID 216603

5-(2-dimethylaminoethoxy)-8-chloro-2,3,4,5-tetrahydro-1-benzoxepin hydrochloride

Structural Information

Molecular Formula
C14H20ClNO2
SMILES
CN(C)CCOC1CCCOC2=C1C=CC(=C2)Cl
InChI
InChI=1S/C14H20ClNO2/c1-16(2)7-9-18-13-4-3-8-17-14-10-11(15)5-6-12(13)14/h5-6,10,13H,3-4,7-9H2,1-2H3
InChIKey
GETIBBOHOQLYNQ-UHFFFAOYSA-N
Compound name
2-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)oxy]-N,N-dimethylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

269.11826 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.12554 157.3
[M+Na]+ 292.10748 163.1
[M-H]- 268.11098 164.0
[M+NH4]+ 287.15208 174.0
[M+K]+ 308.08142 165.7
[M+H-H2O]+ 252.11552 151.8
[M+HCOO]- 314.11646 173.5
[M+CH3COO]- 328.13211 203.3
[M+Na-2H]- 290.09293 162.5
[M]+ 269.11771 158.5
[M]- 269.11881 158.5
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.