CID 6435729

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

Structural Information

Molecular Formula
C23H27NO3
SMILES
CC(=O)/C(=C\C1=CC=CC=C1)/OC2=CC=CC=C2OCCN3CCCCC3
InChI
InChI=1S/C23H27NO3/c1-19(25)23(18-20-10-4-2-5-11-20)27-22-13-7-6-12-21(22)26-17-16-24-14-8-3-9-15-24/h2,4-7,10-13,18H,3,8-9,14-17H2,1H3/b23-18+
InChIKey
PKEXTJUZUBGONP-PTGBLXJZSA-N
Compound name
(E)-4-phenyl-3-[2-(2-piperidin-1-ylethoxy)phenoxy]but-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

365.1991 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.20638 190.4
[M+Na]+ 388.18832 191.7
[M-H]- 364.19182 196.4
[M+NH4]+ 383.23292 199.8
[M+K]+ 404.16226 187.2
[M+H-H2O]+ 348.19636 179.3
[M+HCOO]- 410.19730 206.2
[M+CH3COO]- 424.21295 215.1
[M+Na-2H]- 386.17377 190.0
[M]+ 365.19855 187.7
[M]- 365.19965 187.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe