CID 37745

Trans-(+-)-4-piperidinomethyl-5-acetoxy-8-chloro-2,3,4,5-tetrahydro-1-benzoxepin hcl

Structural Information

Molecular Formula
C18H24ClNO3
SMILES
CC(=O)OC1[C@@H](CCOC2=C1C=CC(=C2)Cl)CN3CCCCC3
InChI
InChI=1S/C18H24ClNO3/c1-13(21)23-18-14(12-20-8-3-2-4-9-20)7-10-22-17-11-15(19)5-6-16(17)18/h5-6,11,14,18H,2-4,7-10,12H2,1H3/t14-,18?/m0/s1
InChIKey
MCEFCYRRTBYEDG-PIVQAISJSA-N
Compound name
[(4S)-8-chloro-4-(piperidin-1-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.14447 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.15175 175.8
[M+Na]+ 360.13369 180.0
[M-H]- 336.13719 181.9
[M+NH4]+ 355.17829 187.7
[M+K]+ 376.10763 180.8
[M+H-H2O]+ 320.14173 168.0
[M+HCOO]- 382.14267 184.6
[M+CH3COO]- 396.15832 184.6
[M+Na-2H]- 358.11914 176.8
[M]+ 337.14392 172.1
[M]- 337.14502 172.1
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.