CID 3054310

Brn 5614015

Structural Information

Molecular Formula

C₁₈H₂₁N₅OS

SMILES

CC(C)(C)N=C(NC1=C2C=C(C=CC2=NC=C1)OC)NC3=NC=CS3

InChI

InChI=1S/C18H21N5OS/c1-18(2,3)23-16(22-17-20-9-10-25-17)21-15-7-8-19-14-6-5-12(24-4)11-13(14)15/h5-11H,1-4H3,(H2,19,20,21,22,23)

InChIKey

GNKFMHRUAOXFTL-UHFFFAOYSA-N

Compound name

2-tert-butyl-1-(6-methoxyquinolin-4-yl)-3-(1,3-thiazol-2-yl)guanidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 355.14667 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]+	356.153946	183.5
[M+Na]+	378.135888	191.4
[M-H]-	354.139394	190.6
[M+NH4]+	373.180493	197.4
[M+K]+	394.109828	186.6
[M+H-H2O]+	338.143930	174.6
[M+HCOO]-	400.144871	203.4
[M+CH3COO]-	414.160521	219.6
[M+Na-2H]-	376.121336	189.4
[M]+	355.14612142	188.3
[M]-	355.14721858	188.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.