CID 432126

Nsc 303863

Structural Information

Molecular Formula
C21H24ClNO3
SMILES
CC1(OC2=CC=CC=C2O1)CCN3CCC(CC3)(C4=CC=C(C=C4)Cl)O
InChI
InChI=1S/C21H24ClNO3/c1-20(25-18-4-2-3-5-19(18)26-20)10-13-23-14-11-21(24,12-15-23)16-6-8-17(22)9-7-16/h2-9,24H,10-15H2,1H3
InChIKey
YWHAXTNVDYUMCO-UHFFFAOYSA-N
Compound name
4-(4-chlorophenyl)-1-[2-(2-methyl-1,3-benzodioxol-2-yl)ethyl]piperidin-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.14447 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.15175 188.4
[M+Na]+ 396.13369 195.8
[M-H]- 372.13719 197.0
[M+NH4]+ 391.17829 203.0
[M+K]+ 412.10763 191.7
[M+H-H2O]+ 356.14173 179.9
[M+HCOO]- 418.14267 197.8
[M+CH3COO]- 432.15832 198.0
[M+Na-2H]- 394.11914 191.2
[M]+ 373.14392 189.3
[M]- 373.14502 189.3
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

patents stripe