CID 4089073

N-(2,2-dichloro-1-{[(1-naphthylamino)carbothioyl]amino}ethyl)benzamide

Structural Information

Molecular Formula
C20H17Cl2N3OS
SMILES
C1=CC=C(C=C1)C(=O)NC(C(Cl)Cl)NC(=S)NC2=CC=CC3=CC=CC=C32
InChI
InChI=1S/C20H17Cl2N3OS/c21-17(22)18(24-19(26)14-8-2-1-3-9-14)25-20(27)23-16-12-6-10-13-7-4-5-11-15(13)16/h1-12,17-18H,(H,24,26)(H2,23,25,27)
InChIKey
DJOKNGKNXKLPIF-UHFFFAOYSA-N
Compound name
N-[2,2-dichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

417.04694 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.05422 189.9
[M+Na]+ 440.03616 194.3
[M-H]- 416.03966 195.8
[M+NH4]+ 435.08076 201.6
[M+K]+ 456.01010 186.9
[M+H-H2O]+ 400.04420 183.7
[M+HCOO]- 462.04514 197.3
[M+CH3COO]- 476.06079 197.8
[M+Na-2H]- 438.02161 191.9
[M]+ 417.04639 192.3
[M]- 417.04749 192.3
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

No patent data available for this compound.