CID 447562

Methyl-[4-(4-piperidine-1-ylmethyl-phenyl)-cyclohexyl]-carbaminic acid-(4-chlorophenyl)-ester

Structural Information

Molecular Formula
C26H33ClN2O2
SMILES
CN(C1CCC(CC1)C2=CC=C(C=C2)CN3CCCCC3)C(=O)OC4=CC=C(C=C4)Cl
InChI
InChI=1S/C26H33ClN2O2/c1-28(26(30)31-25-15-11-23(27)12-16-25)24-13-9-22(10-14-24)21-7-5-20(6-8-21)19-29-17-3-2-4-18-29/h5-8,11-12,15-16,22,24H,2-4,9-10,13-14,17-19H2,1H3
InChIKey
AMKFOVYTEUFMCU-UHFFFAOYSA-N
Compound name
(4-chlorophenyl) N-methyl-N-[4-[4-(piperidin-1-ylmethyl)phenyl]cyclohexyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

29
Patents

440.22305 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.23033 209.4
[M+Na]+ 463.21227 209.6
[M-H]- 439.21577 218.8
[M+NH4]+ 458.25687 216.8
[M+K]+ 479.18621 203.9
[M+H-H2O]+ 423.22031 197.0
[M+HCOO]- 485.22125 218.6
[M+CH3COO]- 499.23690 215.2
[M+Na-2H]- 461.19772 205.7
[M]+ 440.22250 204.5
[M]- 440.22360 204.5
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