CID 37759

5-diethylamino-8-chloro-2,3,4,5-tetrahydro-1-benzoxepin hydrochloride

Structural Information

Molecular Formula
C12H16ClNO
SMILES
CN(C)C1CCCOC2=C1C=CC(=C2)Cl
InChI
InChI=1S/C12H16ClNO/c1-14(2)11-4-3-7-15-12-8-9(13)5-6-10(11)12/h5-6,8,11H,3-4,7H2,1-2H3
InChIKey
ATFNDSWWIRUYIW-UHFFFAOYSA-N
Compound name
8-chloro-N,N-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

225.09204 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.09932 145.2
[M+Na]+ 248.08126 152.0
[M-H]- 224.08476 152.3
[M+NH4]+ 243.12586 163.7
[M+K]+ 264.05520 154.3
[M+H-H2O]+ 208.08930 140.3
[M+HCOO]- 270.09024 161.8
[M+CH3COO]- 284.10589 195.8
[M+Na-2H]- 246.06671 151.4
[M]+ 225.09149 144.3
[M]- 225.09259 144.3
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.