CID 3337536

N-{2,2-dichloro-1-[(3-toluidinocarbothioyl)amino]ethyl}-4-methylbenzamide

Structural Information

Molecular Formula
C18H19Cl2N3OS
SMILES
CC1=CC=C(C=C1)C(=O)NC(C(Cl)Cl)NC(=S)NC2=CC=CC(=C2)C
InChI
InChI=1S/C18H19Cl2N3OS/c1-11-6-8-13(9-7-11)17(24)22-16(15(19)20)23-18(25)21-14-5-3-4-12(2)10-14/h3-10,15-16H,1-2H3,(H,22,24)(H2,21,23,25)
InChIKey
VDIKNATVQXZHMS-UHFFFAOYSA-N
Compound name
N-[2,2-dichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]-4-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

395.0626 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.06988 189.1
[M+Na]+ 418.05182 193.8
[M-H]- 394.05532 194.9
[M+NH4]+ 413.09642 201.2
[M+K]+ 434.02576 186.8
[M+H-H2O]+ 378.05986 183.1
[M+HCOO]- 440.06080 197.2
[M+CH3COO]- 454.07645 224.4
[M+Na-2H]- 416.03727 187.3
[M]+ 395.06205 191.8
[M]- 395.06315 191.8
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.