PubChemLite - 539808-32-7 (C28H24N4O3S)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=CC=CC4=CC=CC=C43)COC5=CC=CC=C5

InChI

InChI=1S/C28H24N4O3S/c1-34-22-16-14-21(15-17-22)32-26(18-35-23-10-3-2-4-11-23)30-31-28(32)36-19-27(33)29-25-13-7-9-20-8-5-6-12-24(20)25/h2-17H,18-19H2,1H3,(H,29,33)

InChIKey

UTULGOCILWLLFL-UHFFFAOYSA-N

Compound name

2-[[4-(4-methoxyphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide

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]+	497.16420	217.8
[M+Na]+	519.14614	225.5
[M-H]-	495.14964	227.9
[M+NH4]+	514.19074	222.9
[M+K]+	535.12008	217.7
[M+H-H2O]+	479.15418	205.7
[M+HCOO]-	541.15512	233.7
[M+CH3COO]-	555.17077	225.4
[M+Na-2H]-	517.13159	219.6
[M]+	496.15637	224.2
[M]-	496.15747	224.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.16420

217.8

[M+Na]+

519.14614

225.5

[M-H]-

495.14964

227.9

[M+NH4]+

514.19074

222.9

[M+K]+

535.12008

217.7

[M+H-H2O]+

479.15418

205.7

[M+HCOO]-

541.15512

233.7

[M+CH3COO]-

555.17077

225.4

[M+Na-2H]-

517.13159

219.6

[M]+

496.15637

224.2

[M]-

496.15747

224.2

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

539808-32-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe