CID 15954884

Schembl6819479

Structural Information

Molecular Formula
C21H28ClN5OS
SMILES
CC(=O)NC1=CC=C(C=C1)NC(=S)NC2=CC(=C(C=C2)N(C)CCCN(C)C)Cl
InChI
InChI=1S/C21H28ClN5OS/c1-15(28)23-16-6-8-17(9-7-16)24-21(29)25-18-10-11-20(19(22)14-18)27(4)13-5-12-26(2)3/h6-11,14H,5,12-13H2,1-4H3,(H,23,28)(H2,24,25,29)
InChIKey
JWTTVOGFUGNNBD-UHFFFAOYSA-N
Compound name
N-[4-[[3-chloro-4-[3-(dimethylamino)propyl-methylamino]phenyl]carbamothioylamino]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

433.17032 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.17760 206.9
[M+Na]+ 456.15954 209.7
[M-H]- 432.16304 215.2
[M+NH4]+ 451.20414 217.5
[M+K]+ 472.13348 205.0
[M+H-H2O]+ 416.16758 197.6
[M+HCOO]- 478.16852 223.3
[M+CH3COO]- 492.18417 245.4
[M+Na-2H]- 454.14499 205.2
[M]+ 433.16977 211.5
[M]- 433.17087 211.5
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