CID 15954929

Schembl6814761

Structural Information

Molecular Formula
C27H30ClN5OS
SMILES
CC(=O)NC1=CC=C(C=C1)NC(=S)NC2=CC(=C(C=C2)N(C)C3CCN(C3)CC4=CC=CC=C4)Cl
InChI
InChI=1S/C27H30ClN5OS/c1-19(34)29-21-8-10-22(11-9-21)30-27(35)31-23-12-13-26(25(28)16-23)32(2)24-14-15-33(18-24)17-20-6-4-3-5-7-20/h3-13,16,24H,14-15,17-18H2,1-2H3,(H,29,34)(H2,30,31,35)
InChIKey
SNYDYVQBHDSDKM-UHFFFAOYSA-N
Compound name
N-[4-[[4-[(1-benzylpyrrolidin-3-yl)-methylamino]-3-chlorophenyl]carbamothioylamino]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

507.18597 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.19325 222.1
[M+Na]+ 530.17519 224.7
[M-H]- 506.17869 233.8
[M+NH4]+ 525.21979 229.4
[M+K]+ 546.14913 217.5
[M+H-H2O]+ 490.18323 211.7
[M+HCOO]- 552.18417 235.0
[M+CH3COO]- 566.19982 228.4
[M+Na-2H]- 528.16064 219.0
[M]+ 507.18542 223.0
[M]- 507.18652 223.0
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.