CID 3059403

76362-14-6

Structural Information

Molecular Formula
C21H22ClNO3
SMILES
C1CN(CCC1C(=O)C2=CC=C(C=C2)Cl)CC3COC4=CC=CC=C4O3
InChI
InChI=1S/C21H22ClNO3/c22-17-7-5-15(6-8-17)21(24)16-9-11-23(12-10-16)13-18-14-25-19-3-1-2-4-20(19)26-18/h1-8,16,18H,9-14H2
InChIKey
GQRMTHBIIAYGSU-UHFFFAOYSA-N
Compound name
(4-chlorophenyl)-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

371.1288 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.13608 188.7
[M+Na]+ 394.11802 193.3
[M-H]- 370.12152 197.2
[M+NH4]+ 389.16262 197.6
[M+K]+ 410.09196 189.6
[M+H-H2O]+ 354.12606 178.3
[M+HCOO]- 416.12700 196.3
[M+CH3COO]- 430.14265 197.0
[M+Na-2H]- 392.10347 190.4
[M]+ 371.12825 187.1
[M]- 371.12935 187.1
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

patents stripe