CID 701011

4921-83-9

Structural Information

Molecular Formula

C₁₄H₁₁ClN₂OS

SMILES

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

InChI

InChI=1S/C14H11ClN2OS/c15-11-6-8-12(9-7-11)16-14(19)17-13(18)10-4-2-1-3-5-10/h1-9H,(H2,16,17,18,19)

InChIKey

IZEIGTLVMJBUQC-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)carbamothioyl]benzamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 6
Patents: 290.02808 Da
Monoisotopic Mass: 4.6
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]+	291.035356	163.0
[M+Na]+	313.017298	169.9
[M-H]-	289.020804	169.7
[M+NH4]+	308.061903	179.1
[M+K]+	328.991238	163.5
[M+H-H2O]+	273.025340	156.4
[M+HCOO]-	335.026281	178.2
[M+CH3COO]-	349.041931	200.5
[M+Na-2H]-	311.002746	165.7
[M]+	290.02753142	164.1
[M]-	290.02862858	164.1

Literature stripe

literature stripe

Patent stripe

patents stripe