CID 3034308

Xenyl thiourea

Structural Information

Molecular Formula

C₁₃H₁₂N₂S

SMILES

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

InChI

InChI=1S/C13H12N2S/c14-13(16)15-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,(H3,14,15,16)

InChIKey

ZBLBLYUALCIFDA-UHFFFAOYSA-N

Compound name

(4-phenylphenyl)thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 228.07211 Da
Monoisotopic Mass: 2.4
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]+	229.07939	148.7
[M+Na]+	251.06133	155.5
[M-H]-	227.06483	155.0
[M+NH4]+	246.10593	166.3
[M+K]+	267.03527	150.0
[M+H-H2O]+	211.06937	141.5
[M+HCOO]-	273.07031	168.8
[M+CH3COO]-	287.08596	160.8
[M+Na-2H]-	249.04678	152.5
[M]+	228.07156	146.3
[M]-	228.07266	146.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe