CID 37761

1-benzoxepin-5-amine, 2,3,4,5-tetrahydro-8-chloro-n-methyl-n-2-propenyl-, hydrochloride

Structural Information

Molecular Formula
C14H18ClNO
SMILES
CN(CC=C)C1CCCOC2=C1C=CC(=C2)Cl
InChI
InChI=1S/C14H18ClNO/c1-3-8-16(2)13-5-4-9-17-14-10-11(15)6-7-12(13)14/h3,6-7,10,13H,1,4-5,8-9H2,2H3
InChIKey
DXNCECFNMYSILY-UHFFFAOYSA-N
Compound name
8-chloro-N-methyl-N-prop-2-enyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.1077 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.11498 153.6
[M+Na]+ 274.09692 159.8
[M-H]- 250.10042 160.3
[M+NH4]+ 269.14152 171.0
[M+K]+ 290.07086 161.1
[M+H-H2O]+ 234.10496 148.4
[M+HCOO]- 296.10590 169.7
[M+CH3COO]- 310.12155 200.6
[M+Na-2H]- 272.08237 158.7
[M]+ 251.10715 152.7
[M]- 251.10825 152.7
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.