CID 5061639

74270-72-7

Structural Information

Molecular Formula

C₁₃H₁₁ClN₄OS

SMILES

C1=CC(=CC=C1NC(=S)NNC(=O)C2=CC=NC=C2)Cl

InChI

InChI=1S/C13H11ClN4OS/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

QVPPQDAPAFWTCK-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 6
Patents: 306.0342 Da
Monoisotopic Mass: 2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

literature stripe

Patent stripe

patents stripe