CID 15954861

Schembl6815884

Structural Information

Molecular Formula
C20H24ClN5OS
SMILES
CC(=O)NC1=CC=C(C=C1)NC(=S)NC2=CC(=C(C=C2)N3CCN(CC3)C)Cl
InChI
InChI=1S/C20H24ClN5OS/c1-14(27)22-15-3-5-16(6-4-15)23-20(28)24-17-7-8-19(18(21)13-17)26-11-9-25(2)10-12-26/h3-8,13H,9-12H2,1-2H3,(H,22,27)(H2,23,24,28)
InChIKey
VBZXKUIALMOUPG-UHFFFAOYSA-N
Compound name
N-[4-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioylamino]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

417.139 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.14628 197.2
[M+Na]+ 440.12822 201.4
[M-H]- 416.13172 203.2
[M+NH4]+ 435.17282 205.1
[M+K]+ 456.10216 193.9
[M+H-H2O]+ 400.13626 187.5
[M+HCOO]- 462.13720 206.0
[M+CH3COO]- 476.15285 229.5
[M+Na-2H]- 438.11367 196.3
[M]+ 417.13845 195.3
[M]- 417.13955 195.3
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