CID 37743

1-benzoxepin-5(2h)-one, 3,4-dihydro-8-chloro-4-(1-piperidinylmethyl)-, (z)-2-butenedioate (1:1)

Structural Information

Molecular Formula
C16H20ClNO2
SMILES
C1CCN(CC1)CC2CCOC3=C(C2=O)C=CC(=C3)Cl
InChI
InChI=1S/C16H20ClNO2/c17-13-4-5-14-15(10-13)20-9-6-12(16(14)19)11-18-7-2-1-3-8-18/h4-5,10,12H,1-3,6-9,11H2
InChIKey
HCYNSRCZDOAAMH-UHFFFAOYSA-N
Compound name
8-chloro-4-(piperidin-1-ylmethyl)-3,4-dihydro-2H-1-benzoxepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

293.11826 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.12554 165.1
[M+Na]+ 316.10748 170.5
[M-H]- 292.11098 171.3
[M+NH4]+ 311.15208 178.7
[M+K]+ 332.08142 170.3
[M+H-H2O]+ 276.11552 157.5
[M+HCOO]- 338.11646 175.2
[M+CH3COO]- 352.13211 174.9
[M+Na-2H]- 314.09293 168.0
[M]+ 293.11771 160.0
[M]- 293.11881 160.0
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.