CID 485231

4-isopropylthioquinazoline

Structural Information

Molecular Formula

C₁₁H₁₂N₂S

SMILES

CC(C)SC1=NC=NC2=CC=CC=C21

InChI

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

InChIKey

XPPONCPXZPXFEL-UHFFFAOYSA-N

Compound name

4-propan-2-ylsulfanylquinazoline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 204.07211 Da
Monoisotopic Mass: 2.6
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]+	205.07939	141.5
[M+Na]+	227.06133	150.7
[M-H]-	203.06483	143.6
[M+NH4]+	222.10593	159.8
[M+K]+	243.03527	146.9
[M+H-H2O]+	187.06937	134.4
[M+HCOO]-	249.07031	156.7
[M+CH3COO]-	263.08596	154.1
[M+Na-2H]-	225.04678	147.1
[M]+	204.07156	144.0
[M]-	204.07266	144.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.