CID 2887237

N-(1-(((4-acetylanilino)carbothioyl)amino)-2,2,2-trichloroethyl)benzamide

Structural Information

Molecular Formula
C18H16Cl3N3O2S
SMILES
CC(=O)C1=CC=C(C=C1)NC(=S)NC(C(Cl)(Cl)Cl)NC(=O)C2=CC=CC=C2
InChI
InChI=1S/C18H16Cl3N3O2S/c1-11(25)12-7-9-14(10-8-12)22-17(27)24-16(18(19,20)21)23-15(26)13-5-3-2-4-6-13/h2-10,16H,1H3,(H,23,26)(H2,22,24,27)
InChIKey
QVJRZKFDOGFYIM-UHFFFAOYSA-N
Compound name
N-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

443.00287 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.01015 195.1
[M+Na]+ 465.99209 199.3
[M-H]- 441.99559 200.0
[M+NH4]+ 461.03669 205.2
[M+K]+ 481.96603 192.6
[M+H-H2O]+ 426.00013 190.2
[M+HCOO]- 488.00107 197.2
[M+CH3COO]- 502.01672 228.2
[M+Na-2H]- 463.97754 194.5
[M]+ 443.00232 198.1
[M]- 443.00342 198.1
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.