CID 15954894

Schembl6819561

Structural Information

Molecular Formula
C20H26ClN5OS
SMILES
CC(=O)NC1=CC=C(C=C1)NC(=S)NC2=CC(=C(C=C2)NCCCN(C)C)Cl
InChI
InChI=1S/C20H26ClN5OS/c1-14(27)23-15-5-7-16(8-6-15)24-20(28)25-17-9-10-19(18(21)13-17)22-11-4-12-26(2)3/h5-10,13,22H,4,11-12H2,1-3H3,(H,23,27)(H2,24,25,28)
InChIKey
VGFZXDBAYOTBQZ-UHFFFAOYSA-N
Compound name
N-[4-[[3-chloro-4-[3-(dimethylamino)propylamino]phenyl]carbamothioylamino]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

42
Patents

419.15466 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.16194 201.1
[M+Na]+ 442.14388 204.3
[M-H]- 418.14738 208.2
[M+NH4]+ 437.18848 211.8
[M+K]+ 458.11782 198.4
[M+H-H2O]+ 402.15192 192.2
[M+HCOO]- 464.15286 217.5
[M+CH3COO]- 478.16851 239.4
[M+Na-2H]- 440.12933 200.8
[M]+ 419.15411 204.2
[M]- 419.15521 204.2
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

patents stripe