CID 693365

4949-88-6

Structural Information

Molecular Formula

C₁₅H₁₄N₂OS

SMILES

CC1=CC=CC=C1NC(=S)NC(=O)C2=CC=CC=C2

InChI

InChI=1S/C15H14N2OS/c1-11-7-5-6-10-13(11)16-15(19)17-14(18)12-8-3-2-4-9-12/h2-10H,1H3,(H2,16,17,18,19)

InChIKey

LTGMLAWCHYYTCQ-UHFFFAOYSA-N

Compound name

N-[(2-methylphenyl)carbamothioyl]benzamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 270.08267 Da
Monoisotopic Mass: 3.9
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]+	271.08995	161.2
[M+Na]+	293.07189	167.0
[M-H]-	269.07539	167.8
[M+NH4]+	288.11649	177.2
[M+K]+	309.04583	161.9
[M+H-H2O]+	253.07993	153.4
[M+HCOO]-	315.08087	180.6
[M+CH3COO]-	329.09652	199.8
[M+Na-2H]-	291.05734	163.8
[M]+	270.08212	160.3
[M]-	270.08322	160.3

Literature stripe

literature stripe

Patent stripe

patents stripe