CID 1272961

437744-77-9

Structural Information

Molecular Formula

C₂₅H₂₄N₄O₂S

SMILES

CC1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3N=C2SCC(=O)NC4=CC=C(C=C4)N(C)C

InChI

InChI=1S/C25H24N4O2S/c1-17-8-12-20(13-9-17)29-24(31)21-6-4-5-7-22(21)27-25(29)32-16-23(30)26-18-10-14-19(15-11-18)28(2)3/h4-15H,16H2,1-3H3,(H,26,30)

InChIKey

CPCWDRIXWNZNED-UHFFFAOYSA-N

Compound name

N-[4-(dimethylamino)phenyl]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 444.162 Da
Monoisotopic Mass: 4.8
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]+	445.169276	207.4
[M+Na]+	467.151218	214.6
[M-H]-	443.154724	216.4
[M+NH4]+	462.195823	215.0
[M+K]+	483.125158	207.8
[M+H-H2O]+	427.159260	195.6
[M+HCOO]-	489.160201	223.3
[M+CH3COO]-	503.175851	215.7
[M+Na-2H]-	465.136666	209.5
[M]+	444.16145142	211.8
[M]-	444.16254858	211.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.