CID 37759

37483-75-3

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]+ 226.099316 145.2
[M+Na]+ 248.081258 152.0
[M-H]- 224.084764 152.3
[M+NH4]+ 243.125863 163.7
[M+K]+ 264.055198 154.3
[M+H-H2O]+ 208.089300 140.3
[M+HCOO]- 270.090241 161.8
[M+CH3COO]- 284.105891 195.8
[M+Na-2H]- 246.066706 151.4
[M]+ 225.09149142 144.3
[M]- 225.09258858 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.