CID 3006341

(2s)-n-[[1-[(3,4-dichlorophenyl)methyl]-4-piperidyl]methyl]-2-(m-tolylcarbamothioylamino)propanamide

Structural Information

Molecular Formula
C24H30Cl2N4OS
SMILES
CC1=CC(=CC=C1)NC(=S)N[C@@H](C)C(=O)NCC2CCN(CC2)CC3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C24H30Cl2N4OS/c1-16-4-3-5-20(12-16)29-24(32)28-17(2)23(31)27-14-18-8-10-30(11-9-18)15-19-6-7-21(25)22(26)13-19/h3-7,12-13,17-18H,8-11,14-15H2,1-2H3,(H,27,31)(H2,28,29,32)/t17-/m0/s1
InChIKey
TVVQJFVFZPRHEY-KRWDZBQOSA-N
Compound name
(2S)-N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]-2-[(3-methylphenyl)carbamothioylamino]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

492.15173 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.15901 214.3
[M+Na]+ 515.14095 216.7
[M-H]- 491.14445 220.4
[M+NH4]+ 510.18555 221.1
[M+K]+ 531.11489 208.6
[M+H-H2O]+ 475.14899 205.9
[M+HCOO]- 537.14993 217.3
[M+CH3COO]- 551.16558 242.8
[M+Na-2H]- 513.12640 209.9
[M]+ 492.15118 214.5
[M]- 492.15228 214.5
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

No patent data available for this compound.