CID 1272965

474068-53-6

Structural Information

Molecular Formula

C₂₅H₂₃N₃O₂S

SMILES

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

InChI

InChI=1S/C25H23N3O2S/c1-16-8-12-20(13-9-16)28-24(30)21-6-4-5-7-22(21)27-25(28)31-15-23(29)26-19-11-10-17(2)18(3)14-19/h4-14H,15H2,1-3H3,(H,26,29)

InChIKey

SFLBPANIEHQUDB-UHFFFAOYSA-N

Compound name

N-(3,4-dimethylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 429.1511 Da
Monoisotopic Mass: 5.4
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]+	430.158376	205.0
[M+Na]+	452.140318	214.0
[M-H]-	428.143824	213.2
[M+NH4]+	447.184923	213.3
[M+K]+	468.114258	205.9
[M+H-H2O]+	412.148360	193.8
[M+HCOO]-	474.149301	219.5
[M+CH3COO]-	488.164951	213.7
[M+Na-2H]-	450.125766	206.0
[M]+	429.15055142	209.3
[M]-	429.15164858	209.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.