CID 4609519

N-(2,2-dichloro-1-{[(1-naphthylamino)carbothioyl]amino}ethyl)-4-methylbenzamide

Structural Information

Molecular Formula
C21H19Cl2N3OS
SMILES
CC1=CC=C(C=C1)C(=O)NC(C(Cl)Cl)NC(=S)NC2=CC=CC3=CC=CC=C32
InChI
InChI=1S/C21H19Cl2N3OS/c1-13-9-11-15(12-10-13)20(27)25-19(18(22)23)26-21(28)24-17-8-4-6-14-5-2-3-7-16(14)17/h2-12,18-19H,1H3,(H,25,27)(H2,24,26,28)
InChIKey
PIEPFHNMJDLPPO-UHFFFAOYSA-N
Compound name
N-[2,2-dichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]-4-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

431.0626 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.06988 194.9
[M+Na]+ 454.05182 199.7
[M-H]- 430.05532 201.0
[M+NH4]+ 449.09642 206.4
[M+K]+ 470.02576 192.2
[M+H-H2O]+ 414.05986 188.7
[M+HCOO]- 476.06080 201.9
[M+CH3COO]- 490.07645 230.7
[M+Na-2H]- 452.03727 195.7
[M]+ 431.06205 198.0
[M]- 431.06315 198.0
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.