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 172.9
[M+Na]+ 331.11837 182.5
[M+NH4]+ 326.16297 180.6
[M+K]+ 347.09231 177.8
[M-H]- 307.12187 177.6
[M+Na-2H]- 329.10382 177.3
[M]+ 308.12860 175.8
[M]- 308.12970 175.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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No literature data available for this compound.

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No patent data available for this compound.