CID 5043527

1-(4-bromophenyl)-3-(pyridine-4-carbonylamino)thiourea

Structural Information

Molecular Formula
C13H11BrN4OS
SMILES
C1=CC(=CC=C1NC(=S)NNC(=O)C2=CC=NC=C2)Br
InChI
InChI=1S/C13H11BrN4OS/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
BALJHVIJEGIHDB-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)-3-(pyridine-4-carbonylamino)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

349.9837 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.99098 159.0
[M+Na]+ 372.97292 167.6
[M-H]- 348.97642 166.5
[M+NH4]+ 368.01752 173.9
[M+K]+ 388.94686 153.8
[M+H-H2O]+ 332.98096 155.9
[M+HCOO]- 394.98190 176.5
[M+CH3COO]- 408.99755 209.5
[M+Na-2H]- 370.95837 165.4
[M]+ 349.98315 175.7
[M]- 349.98425 175.7
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

patents stripe