CID 6914383

1-benzoxepin-5(2h)-one, 3,4-dihydro-7-chloro-, o-(2-(1-pyrrolidinyl)ethyl)oxime, monohydrochloride

Structural Information

Molecular Formula
C16H21ClN2O2
SMILES
C1CCN(C1)CCO/N=C\2/CCCOC3=C2C=C(C=C3)Cl
InChI
InChI=1S/C16H21ClN2O2/c17-13-5-6-16-14(12-13)15(4-3-10-20-16)18-21-11-9-19-7-1-2-8-19/h5-6,12H,1-4,7-11H2/b18-15-
InChIKey
BFHRHYZSDQWMHK-SDXDJHTJSA-N
Compound name
(Z)-7-chloro-N-(2-pyrrolidin-1-ylethoxy)-3,4-dihydro-2H-1-benzoxepin-5-imine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.12915 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.136426 171.3
[M+Na]+ 331.118368 176.2
[M-H]- 307.121874 178.8
[M+NH4]+ 326.162973 186.2
[M+K]+ 347.092308 176.0
[M+H-H2O]+ 291.126410 162.9
[M+HCOO]- 353.127351 185.7
[M+CH3COO]- 367.143001 181.4
[M+Na-2H]- 329.103816 173.7
[M]+ 308.12860142 168.7
[M]- 308.12969858 168.7
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.