CID 3068385

83408-79-1

Structural Information

Molecular Formula

C₁₇H₁₇N₃OS

SMILES

CC1=C(C(=CC=C1)NCC(=O)SC2=NC3=CC=CC=C3N2)C

InChI

InChI=1S/C17H17N3OS/c1-11-6-5-9-13(12(11)2)18-10-16(21)22-17-19-14-7-3-4-8-15(14)20-17/h3-9,18H,10H2,1-2H3,(H,19,20)

InChIKey

GJVFRBQXMNTUTC-UHFFFAOYSA-N

Compound name

S-(1H-benzimidazol-2-yl) 2-(2,3-dimethylanilino)ethanethioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 311.10922 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]+	312.116496	171.2
[M+Na]+	334.098438	181.0
[M-H]-	310.101944	175.9
[M+NH4]+	329.143043	186.2
[M+K]+	350.072378	174.1
[M+H-H2O]+	294.106480	163.5
[M+HCOO]-	356.107421	188.1
[M+CH3COO]-	370.123071	182.3
[M+Na-2H]-	332.083886	173.4
[M]+	311.10867142	174.7
[M]-	311.10976858	174.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.