CID 37763

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

Structural Information

Molecular Formula
C14H16ClNO
SMILES
CN(CC#C)C1CCCOC2=C1C=CC(=C2)Cl
InChI
InChI=1S/C14H16ClNO/c1-3-8-16(2)13-5-4-9-17-14-10-11(15)6-7-12(13)14/h1,6-7,10,13H,4-5,8-9H2,2H3
InChIKey
ZQWCYPIZJFMIAP-UHFFFAOYSA-N
Compound name
8-chloro-N-methyl-N-prop-2-ynyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.09204 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.09932 151.3
[M+Na]+ 272.08126 160.6
[M-H]- 248.08476 156.1
[M+NH4]+ 267.12586 166.9
[M+K]+ 288.05520 158.8
[M+H-H2O]+ 232.08930 140.6
[M+HCOO]- 294.09024 162.6
[M+CH3COO]- 308.10589 161.9
[M+Na-2H]- 270.06671 155.6
[M]+ 249.09149 145.5
[M]- 249.09259 145.5
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.