PubChemLite - 436135-34-1 (C25H21N3O4S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3N=C2SCC(=O)NC4=CC5=C(C=C4)OCCO5

InChI

InChI=1S/C25H21N3O4S/c1-16-6-9-18(10-7-16)28-24(30)19-4-2-3-5-20(19)27-25(28)33-15-23(29)26-17-8-11-21-22(14-17)32-13-12-31-21/h2-11,14H,12-13,15H2,1H3,(H,26,29)

InChIKey

WHUVIQVWTVJPDL-UHFFFAOYSA-N

Compound name

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

Related CIDs

2D Structure

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]+	460.13255	208.4
[M+Na]+	482.11449	215.8
[M-H]-	458.11799	217.7
[M+NH4]+	477.15909	212.9
[M+K]+	498.08843	211.5
[M+H-H2O]+	442.12253	196.6
[M+HCOO]-	504.12347	218.6
[M+CH3COO]-	518.13912	216.0
[M+Na-2H]-	480.09994	212.3
[M]+	459.12472	211.9
[M]-	459.12582	211.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.13255

208.4

[M+Na]+

482.11449

215.8

[M-H]-

458.11799

217.7

[M+NH4]+

477.15909

212.9

[M+K]+

498.08843

211.5

[M+H-H2O]+

442.12253

196.6

[M+HCOO]-

504.12347

218.6

[M+CH3COO]-

518.13912

216.0

[M+Na-2H]-

480.09994

212.3

[M]+

459.12472

211.9

[M]-

459.12582

211.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

436135-34-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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