CID 4591824

303063-35-6

Structural Information

Molecular Formula
C17H17Cl2N3OS
SMILES
CC1=CC=CC=C1NC(=S)NC(C(Cl)Cl)NC(=O)C2=CC=CC=C2
InChI
InChI=1S/C17H17Cl2N3OS/c1-11-7-5-6-10-13(11)20-17(24)22-15(14(18)19)21-16(23)12-8-3-2-4-9-12/h2-10,14-15H,1H3,(H,21,23)(H2,20,22,24)
InChIKey
FGLJVQRTSHSANQ-UHFFFAOYSA-N
Compound name
N-[2,2-dichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.04694 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.05422 184.5
[M+Na]+ 404.03616 188.8
[M-H]- 380.03966 190.0
[M+NH4]+ 399.08076 196.9
[M+K]+ 420.01010 181.9
[M+H-H2O]+ 364.04420 178.4
[M+HCOO]- 426.04514 192.9
[M+CH3COO]- 440.06079 220.3
[M+Na-2H]- 402.02161 183.9
[M]+ 381.04639 186.4
[M]- 381.04749 186.4
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.