CID 15954900

Schembl6816125

Structural Information

Molecular Formula
C20H25ClN4O2S
SMILES
CC(=O)NC1=CC=C(C=C1)NC(=S)NC2=CC(=C(C=C2)OCCCN(C)C)Cl
InChI
InChI=1S/C20H25ClN4O2S/c1-14(26)22-15-5-7-16(8-6-15)23-20(28)24-17-9-10-19(18(21)13-17)27-12-4-11-25(2)3/h5-10,13H,4,11-12H2,1-3H3,(H,22,26)(H2,23,24,28)
InChIKey
MOOSEYBMWJUQSV-UHFFFAOYSA-N
Compound name
N-[4-[[3-chloro-4-[3-(dimethylamino)propoxy]phenyl]carbamothioylamino]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

51
Patents

420.13867 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.14595 200.6
[M+Na]+ 443.12789 204.4
[M-H]- 419.13139 207.9
[M+NH4]+ 438.17249 211.5
[M+K]+ 459.10183 199.1
[M+H-H2O]+ 403.13593 191.9
[M+HCOO]- 465.13687 216.3
[M+CH3COO]- 479.15252 236.3
[M+Na-2H]- 441.11334 199.8
[M]+ 420.13812 205.7
[M]- 420.13922 205.7
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