CID 3034152

4989-37-1

Structural Information

Molecular Formula

C₁₃H₁₂N₄S

SMILES

C1=CC=C(C=C1)N=NC2=CC=C(C=C2)NC(=S)N

InChI

InChI=1S/C13H12N4S/c14-13(18)15-10-6-8-12(9-7-10)17-16-11-4-2-1-3-5-11/h1-9H,(H3,14,15,18)

InChIKey

IBTMRNOZYOSFTK-UHFFFAOYSA-N

Compound name

(4-phenyldiazenylphenyl)thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 32
Patents: 256.07828 Da
Monoisotopic Mass: 2.5
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]+	257.085556	154.8
[M+Na]+	279.067498	161.1
[M-H]-	255.071004	163.6
[M+NH4]+	274.112103	171.8
[M+K]+	295.041438	156.6
[M+H-H2O]+	239.075540	146.0
[M+HCOO]-	301.076481	179.9
[M+CH3COO]-	315.092131	206.0
[M+Na-2H]-	277.052946	160.5
[M]+	256.07773142	153.8
[M]-	256.07882858	153.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe