CID 3061771

Brn 5578687

Structural Information

Molecular Formula

C₁₅H₁₃ClN₂OS

SMILES

CSCN1C2=C(C=C(C=C2)Cl)N(C1=O)C3=CC=CC=C3

InChI

InChI=1S/C15H13ClN2OS/c1-20-10-17-13-8-7-11(16)9-14(13)18(15(17)19)12-5-3-2-4-6-12/h2-9H,10H2,1H3

InChIKey

USOAZETWGPMLDB-UHFFFAOYSA-N

Compound name

5-chloro-1-(methylsulfanylmethyl)-3-phenylbenzimidazol-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 304.0437 Da
Monoisotopic Mass: 3.2
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]+	305.050976	166.2
[M+Na]+	327.032918	180.0
[M-H]-	303.036424	172.7
[M+NH4]+	322.077523	183.8
[M+K]+	343.006858	172.6
[M+H-H2O]+	287.040960	159.2
[M+HCOO]-	349.041901	180.4
[M+CH3COO]-	363.057551	179.3
[M+Na-2H]-	325.018366	168.5
[M]+	304.04315142	174.3
[M]-	304.04424858	174.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.