CID 68762

1-(3-(1-ethynyl)cyclohexyloxy 2-hydroxy)propyl 4-(2-methoxyphenyl)piperazine chlorhydrate

Structural Information

Molecular Formula
C22H32N2O3
SMILES
COC1=CC=CC=C1N2CCN(CC2)CC(COC3(CCCCC3)C#C)O
InChI
InChI=1S/C22H32N2O3/c1-3-22(11-7-4-8-12-22)27-18-19(25)17-23-13-15-24(16-14-23)20-9-5-6-10-21(20)26-2/h1,5-6,9-10,19,25H,4,7-8,11-18H2,2H3
InChIKey
UWDDRCRFIZGSCD-UHFFFAOYSA-N
Compound name
1-(1-ethynylcyclohexyl)oxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

34
Patents

372.2413 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.24858 188.6
[M+Na]+ 395.23052 192.5
[M-H]- 371.23402 189.1
[M+NH4]+ 390.27512 196.6
[M+K]+ 411.20446 184.8
[M+H-H2O]+ 355.23856 172.1
[M+HCOO]- 417.23950 193.7
[M+CH3COO]- 431.25515 218.5
[M+Na-2H]- 393.21597 186.6
[M]+ 372.24075 177.3
[M]- 372.24185 177.3
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