CID 485226

4-propylthioquinazoline

Structural Information

Molecular Formula

C₁₁H₁₂N₂S

SMILES

CCCSC1=NC=NC2=CC=CC=C21

InChI

InChI=1S/C11H12N2S/c1-2-7-14-11-9-5-3-4-6-10(9)12-8-13-11/h3-6,8H,2,7H2,1H3

InChIKey

ZGYFUJPSCZFURE-UHFFFAOYSA-N

Compound name

4-propylsulfanylquinazoline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 204.07211 Da
Monoisotopic Mass: 2.7
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]+	205.079386	141.2
[M+Na]+	227.061328	150.8
[M-H]-	203.064834	143.2
[M+NH4]+	222.105933	159.6
[M+K]+	243.035268	146.4
[M+H-H2O]+	187.069370	134.0
[M+HCOO]-	249.070311	157.4
[M+CH3COO]-	263.085961	154.0
[M+Na-2H]-	225.046776	147.9
[M]+	204.07156142	144.3
[M]-	204.07265858	144.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.