CID 76336437

Chembl3127426

Structural Information

Molecular Formula
C13H11IN4OS
SMILES
C1=CC(=CC=C1NC(=S)NNC(=O)C2=CC=NC=C2)I
InChI
InChI=1S/C13H11IN4OS/c14-10-1-3-11(4-2-10)16-13(20)18-17-12(19)9-5-7-15-8-6-9/h1-8H,(H,17,19)(H2,16,18,20)
InChIKey
FLBNDYAGBWVXFJ-UHFFFAOYSA-N
Compound name
1-(4-iodophenyl)-3-(pyridine-4-carbonylamino)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

397.96982 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.97710 179.3
[M+Na]+ 420.95904 177.7
[M-H]- 396.96254 177.2
[M+NH4]+ 416.00364 187.8
[M+K]+ 436.93298 178.5
[M+H-H2O]+ 380.96708 166.7
[M+HCOO]- 442.96802 193.5
[M+CH3COO]- 456.98367 211.0
[M+Na-2H]- 418.94449 170.9
[M]+ 397.96927 174.6
[M]- 397.97037 174.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.