CID 5016173

3,4,5-tri-meo-n-(2,2,2-tri-cl-1-(((4-iodoanilino)carbothioyl)amino)et)benzamide

Structural Information

Molecular Formula
C19H19Cl3IN3O4S
SMILES
COC1=CC(=CC(=C1OC)OC)C(=O)NC(C(Cl)(Cl)Cl)NC(=S)NC2=CC=C(C=C2)I
InChI
InChI=1S/C19H19Cl3IN3O4S/c1-28-13-8-10(9-14(29-2)15(13)30-3)16(27)25-17(19(20,21)22)26-18(31)24-12-6-4-11(23)5-7-12/h4-9,17H,1-3H3,(H,25,27)(H2,24,26,31)
InChIKey
HYVCLMDIKVDDBI-UHFFFAOYSA-N
Compound name
3,4,5-trimethoxy-N-[2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

616.92065 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.92793 223.5
[M+Na]+ 639.90987 221.9
[M-H]- 615.91337 222.1
[M+NH4]+ 634.95447 227.4
[M+K]+ 655.88381 222.4
[M+H-H2O]+ 599.91791 214.6
[M+HCOO]- 661.91885 222.0
[M+CH3COO]- 675.93450 245.9
[M+Na-2H]- 637.89532 210.4
[M]+ 616.92010 228.5
[M]- 616.92120 228.5
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.