CID 9868158

Schembl6815288

Structural Information

Molecular Formula
C15H13ClIN3OS
SMILES
CC(=O)NC1=CC=C(C=C1)NC(=S)NC2=CC(=C(C=C2)I)Cl
InChI
InChI=1S/C15H13ClIN3OS/c1-9(21)18-10-2-4-11(5-3-10)19-15(22)20-12-6-7-14(17)13(16)8-12/h2-8H,1H3,(H,18,21)(H2,19,20,22)
InChIKey
UAUOPWDADDLRDP-UHFFFAOYSA-N
Compound name
N-[4-[(3-chloro-4-iodophenyl)carbamothioylamino]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
Patents

444.95126 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.95854 190.6
[M+Na]+ 467.94048 190.2
[M-H]- 443.94398 190.0
[M+NH4]+ 462.98508 199.9
[M+K]+ 483.91442 189.4
[M+H-H2O]+ 427.94852 179.6
[M+HCOO]- 489.94946 201.0
[M+CH3COO]- 503.96511 220.4
[M+Na-2H]- 465.92593 179.3
[M]+ 444.95071 189.1
[M]- 444.95181 189.1
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.