CID 3006337

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

Structural Information

Molecular Formula
C24H30Cl2N4OS
SMILES
C[C@@H](C(=O)NCC1CCN(CC1)CC2=CC(=C(C=C2)Cl)Cl)NC(=S)NCC3=CC=CC=C3
InChI
InChI=1S/C24H30Cl2N4OS/c1-17(29-24(32)28-15-18-5-3-2-4-6-18)23(31)27-14-19-9-11-30(12-10-19)16-20-7-8-21(25)22(26)13-20/h2-8,13,17,19H,9-12,14-16H2,1H3,(H,27,31)(H2,28,29,32)/t17-/m0/s1
InChIKey
PSETYSGTPHJNOL-KRWDZBQOSA-N
Compound name
(2S)-2-(benzylcarbamothioylamino)-N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

492.15173 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.15901 213.3
[M+Na]+ 515.14095 214.9
[M-H]- 491.14445 219.0
[M+NH4]+ 510.18555 219.8
[M+K]+ 531.11489 206.7
[M+H-H2O]+ 475.14899 204.7
[M+HCOO]- 537.14993 216.4
[M+CH3COO]- 551.16558 241.5
[M+Na-2H]- 513.12640 209.7
[M]+ 492.15118 213.1
[M]- 492.15228 213.1
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

No patent data available for this compound.