CID 485232

4-isobutylthioquinazoline

Structural Information

Molecular Formula

C₁₂H₁₄N₂S

SMILES

CC(C)CSC1=NC=NC2=CC=CC=C21

InChI

InChI=1S/C12H14N2S/c1-9(2)7-15-12-10-5-3-4-6-11(10)13-8-14-12/h3-6,8-9H,7H2,1-2H3

InChIKey

KLHHLJPJCDYQOU-UHFFFAOYSA-N

Compound name

4-(2-methylpropylsulfanyl)quinazoline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 218.08777 Da
Monoisotopic Mass: 3.1
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]+	219.09505	146.0
[M+Na]+	241.07699	154.8
[M-H]-	217.08049	147.9
[M+NH4]+	236.12159	163.8
[M+K]+	257.05093	150.6
[M+H-H2O]+	201.08503	138.7
[M+HCOO]-	263.08597	160.8
[M+CH3COO]-	277.10162	158.2
[M+Na-2H]-	239.06244	151.1
[M]+	218.08722	148.9
[M]-	218.08832	148.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.