CID 6914383

7-chloro-3,4-dihydro-1-benzoxepin-o-(1-pyrrolidinylethyl)-5-one oxime hydrochloride

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]+ 309.13643 171.3
[M+Na]+ 331.11837 176.2
[M-H]- 307.12187 178.8
[M+NH4]+ 326.16297 186.2
[M+K]+ 347.09231 176.0
[M+H-H2O]+ 291.12641 162.9
[M+HCOO]- 353.12735 185.7
[M+CH3COO]- 367.14300 181.4
[M+Na-2H]- 329.10382 173.7
[M]+ 308.12860 168.7
[M]- 308.12970 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.