CID 728148

4921-82-8

Structural Information

Molecular Formula

C₁₄H₁₂N₂OS

SMILES

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

InChI

InChI=1S/C14H12N2OS/c17-13(11-7-3-1-4-8-11)16-14(18)15-12-9-5-2-6-10-12/h1-10H,(H2,15,16,17,18)

InChIKey

GVHZQIIMGRLFMX-UHFFFAOYSA-N

Compound name

N-(phenylcarbamothioyl)benzamide

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 9
References: 96
Patents: 256.06705 Da
Monoisotopic Mass: 4.0
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]+	257.07433	156.7
[M+Na]+	279.05627	162.1
[M-H]-	255.05977	163.1
[M+NH4]+	274.10087	172.9
[M+K]+	295.03021	157.2
[M+H-H2O]+	239.06431	148.9
[M+HCOO]-	301.06525	176.4
[M+CH3COO]-	315.08090	195.7
[M+Na-2H]-	277.04172	160.6
[M]+	256.06650	155.1
[M]-	256.06760	155.1

Literature stripe

literature stripe

Patent stripe

patents stripe