CID 6857998

(z)-3-(5-chloro-2-(2-piperidinoethoxy)phenoxy)-4-phenyl-3-buten-2-one hydrochloride hydrate

Structural Information

Molecular Formula
C23H26ClNO3
SMILES
CC(=O)/C(=C/C1=CC=CC=C1)/OC2=C(C=CC(=C2)Cl)OCCN3CCCCC3
InChI
InChI=1S/C23H26ClNO3/c1-18(26)22(16-19-8-4-2-5-9-19)28-23-17-20(24)10-11-21(23)27-15-14-25-12-6-3-7-13-25/h2,4-5,8-11,16-17H,3,6-7,12-15H2,1H3/b22-16-
InChIKey
WVQOVCWDIMOGPT-JWGURIENSA-N
Compound name
(Z)-3-[5-chloro-2-(2-piperidin-1-ylethoxy)phenoxy]-4-phenylbut-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.16013 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.16741 196.3
[M+Na]+ 422.14935 199.4
[M-H]- 398.15285 202.5
[M+NH4]+ 417.19395 205.6
[M+K]+ 438.12329 193.3
[M+H-H2O]+ 382.15739 185.9
[M+HCOO]- 444.15833 207.6
[M+CH3COO]- 458.17398 219.8
[M+Na-2H]- 420.13480 194.8
[M]+ 399.15958 196.5
[M]- 399.16068 196.5
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.