CID 4169646

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

Structural Information

Molecular Formula
C17H16Cl3N3OS
SMILES
CC1=CC=C(C=C1)C(=O)NC(C(Cl)Cl)NC(=S)NC2=CC=C(C=C2)Cl
InChI
InChI=1S/C17H16Cl3N3OS/c1-10-2-4-11(5-3-10)16(24)22-15(14(19)20)23-17(25)21-13-8-6-12(18)7-9-13/h2-9,14-15H,1H3,(H,22,24)(H2,21,23,25)
InChIKey
QQYZJYFEELTOHP-UHFFFAOYSA-N
Compound name
N-[2,2-dichloro-1-[(4-chlorophenyl)carbamothioylamino]ethyl]-4-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

415.00797 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.01525 188.8
[M+Na]+ 437.99719 193.8
[M-H]- 414.00069 193.6
[M+NH4]+ 433.04179 200.3
[M+K]+ 453.97113 186.6
[M+H-H2O]+ 398.00523 184.0
[M+HCOO]- 460.00617 192.1
[M+CH3COO]- 474.02182 225.6
[M+Na-2H]- 435.98264 186.7
[M]+ 415.00742 191.6
[M]- 415.00852 191.6
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.