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 214.9
[M+Na]+ 594.86322 210.6
[M-H]- 570.86672 212.2
[M+NH4]+ 589.90782 218.5
[M+K]+ 610.83716 206.6
[M+H-H2O]+ 554.87126 210.2
[M+HCOO]- 616.87220 214.2
[M+CH3COO]- 630.88785 230.3
[M+Na-2H]- 592.84867 204.9
[M]+ 571.87345 212.6
[M]- 571.87455 212.6
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.