CID 170855498

Chembl5277032

Structural Information

Molecular Formula

C₁₁H₁₂FN₃S

SMILES

CCSC1=NC2=C(C=CC=C2F)C(=N1)NC

InChI

InChI=1S/C11H12FN3S/c1-3-16-11-14-9-7(10(13-2)15-11)5-4-6-8(9)12/h4-6H,3H2,1-2H3,(H,13,14,15)

InChIKey

NUVMBLFEAWVUHD-UHFFFAOYSA-N

Compound name

2-ethylsulfanyl-8-fluoro-N-methylquinazolin-4-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 237.0736 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]+	238.08088	147.8
[M+Na]+	260.06282	158.2
[M-H]-	236.06632	148.9
[M+NH4]+	255.10742	165.0
[M+K]+	276.03676	153.1
[M+H-H2O]+	220.07086	139.6
[M+HCOO]-	282.07180	163.8
[M+CH3COO]-	296.08745	160.0
[M+Na-2H]-	258.04827	153.0
[M]+	237.07305	149.9
[M]-	237.07415	149.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.