CID 2824019

13094-44-5

Structural Information

Molecular Formula
C13H11ClN4OS
SMILES
C1=CC(=CC(=C1)Cl)NC(=S)NNC(=O)C2=CC=NC=C2
InChI
InChI=1S/C13H11ClN4OS/c14-10-2-1-3-11(8-10)16-13(20)18-17-12(19)9-4-6-15-7-5-9/h1-8H,(H,17,19)(H2,16,18,20)
InChIKey
FFHIKXXAROVKKM-UHFFFAOYSA-N
Compound name
1-(3-chlorophenyl)-3-(pyridine-4-carbonylamino)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

306.0342 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.04148 165.6
[M+Na]+ 329.02342 172.2
[M-H]- 305.02692 171.0
[M+NH4]+ 324.06802 179.4
[M+K]+ 344.99736 165.8
[M+H-H2O]+ 289.03146 158.0
[M+HCOO]- 351.03240 180.9
[M+CH3COO]- 365.04805 204.6
[M+Na-2H]- 327.00887 169.8
[M]+ 306.03365 166.0
[M]- 306.03475 166.0
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.