CID 2808828

Maybridge1_003767

Structural Information

Molecular Formula

C₁₇H₁₆N₂O₂S

SMILES

CC1=CC=C(C=C1)SC2=NC=NC3=CC(=C(C=C32)OC)OC

InChI

InChI=1S/C17H16N2O2S/c1-11-4-6-12(7-5-11)22-17-13-8-15(20-2)16(21-3)9-14(13)18-10-19-17/h4-10H,1-3H3

InChIKey

QWSGISSWTYGSSD-UHFFFAOYSA-N

Compound name

6,7-dimethoxy-4-(4-methylphenyl)sulfanylquinazoline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 312.09326 Da
Monoisotopic Mass: 4.3
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]+	313.100536	170.9
[M+Na]+	335.082478	181.4
[M-H]-	311.085984	176.5
[M+NH4]+	330.127083	185.0
[M+K]+	351.056418	176.0
[M+H-H2O]+	295.090520	161.9
[M+HCOO]-	357.091461	186.8
[M+CH3COO]-	371.107111	182.5
[M+Na-2H]-	333.067926	175.0
[M]+	312.09271142	177.3
[M]-	312.09380858	177.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.