CID 3054277

71079-40-8

Structural Information

Molecular Formula

C₁₉H₂₂N₄S

SMILES

CC1=NC2=CC=CC=C2C(=C1)NC(=NC(C)(C)C)NC3=CC=CS3

InChI

InChI=1S/C19H22N4S/c1-13-12-16(14-8-5-6-9-15(14)20-13)21-18(23-19(2,3)4)22-17-10-7-11-24-17/h5-12H,1-4H3,(H2,20,21,22,23)

InChIKey

QACNCLWSXHUPKF-UHFFFAOYSA-N

Compound name

2-tert-butyl-1-(2-methylquinolin-4-yl)-3-thiophen-2-ylguanidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 338.15652 Da
Monoisotopic Mass: 4.2
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]+	339.163796	180.8
[M+Na]+	361.145738	188.5
[M-H]-	337.149244	189.0
[M+NH4]+	356.190343	196.8
[M+K]+	377.119678	183.0
[M+H-H2O]+	321.153780	172.5
[M+HCOO]-	383.154721	201.4
[M+CH3COO]-	397.170371	217.8
[M+Na-2H]-	359.131186	185.8
[M]+	338.15597142	184.1
[M]-	338.15706858	184.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.