CID 15954891

Schembl6814550

Structural Information

Molecular Formula
C27H30ClN5OS
SMILES
CC(=O)NC1=CC=C(C=C1)NC(=S)NC2=CC(=C(C=C2)NC3CCN(CC3)CC4=CC=CC=C4)Cl
InChI
InChI=1S/C27H30ClN5OS/c1-19(34)29-21-7-9-22(10-8-21)31-27(35)32-24-11-12-26(25(28)17-24)30-23-13-15-33(16-14-23)18-20-5-3-2-4-6-20/h2-12,17,23,30H,13-16,18H2,1H3,(H,29,34)(H2,31,32,35)
InChIKey
WTBZYZHCLKQQTO-UHFFFAOYSA-N
Compound name
N-[4-[[4-[(1-benzylpiperidin-4-yl)amino]-3-chlorophenyl]carbamothioylamino]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

507.18597 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.19325 217.6
[M+Na]+ 530.17519 219.2
[M-H]- 506.17869 226.7
[M+NH4]+ 525.21979 222.1
[M+K]+ 546.14913 210.5
[M+H-H2O]+ 490.18323 206.7
[M+HCOO]- 552.18417 227.8
[M+CH3COO]- 566.19982 222.6
[M+Na-2H]- 528.16064 217.3
[M]+ 507.18542 214.8
[M]- 507.18652 214.8
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.