CID 4549720

4-iodo-n-(2,2,2-trichloro-1-{[(3-nitroanilino)carbothioyl]amino}ethyl)benzamide

Structural Information

Molecular Formula
C16H12Cl3IN4O3S
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])NC(=S)NC(C(Cl)(Cl)Cl)NC(=O)C2=CC=C(C=C2)I
InChI
InChI=1S/C16H12Cl3IN4O3S/c17-16(18,19)14(22-13(25)9-4-6-10(20)7-5-9)23-15(28)21-11-2-1-3-12(8-11)24(26)27/h1-8,14H,(H,22,25)(H2,21,23,28)
InChIKey
RXQVYBYUKVPRHO-UHFFFAOYSA-N
Compound name
4-iodo-N-[2,2,2-trichloro-1-[(3-nitrophenyl)carbamothioylamino]ethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

571.874 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 572.88128 218.7
[M+Na]+ 594.86322 221.9
[M+NH4]+ 589.90782 220.4
[M+K]+ 610.83716 218.5
[M-H]- 570.86672 216.7
[M+Na-2H]- 592.84867 211.8
[M]+ 571.87345 218.5
[M]- 571.87455 218.5
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.