PubChemLite - 539809-08-0 (C28H24N4OS2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)SCC2=NN=C(N2C3=CC=CC=C3)SCC(=O)NC4=CC=CC5=CC=CC=C54

InChI

InChI=1S/C28H24N4OS2/c1-20-14-16-23(17-15-20)34-18-26-30-31-28(32(26)22-10-3-2-4-11-22)35-19-27(33)29-25-13-7-9-21-8-5-6-12-24(21)25/h2-17H,18-19H2,1H3,(H,29,33)

InChIKey

GNLBQFBVPSMUHD-UHFFFAOYSA-N

Compound name

2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-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]+	497.14644	214.8
[M+Na]+	519.12838	224.2
[M-H]-	495.13188	224.4
[M+NH4]+	514.17298	221.1
[M+K]+	535.10232	213.8
[M+H-H2O]+	479.13642	204.7
[M+HCOO]-	541.13736	225.9
[M+CH3COO]-	555.15301	222.4
[M+Na-2H]-	517.11383	215.6
[M]+	496.13861	219.9
[M]-	496.13971	219.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.14644

214.8

[M+Na]+

519.12838

224.2

[M-H]-

495.13188

224.4

[M+NH4]+

514.17298

221.1

[M+K]+

535.10232

213.8

[M+H-H2O]+

479.13642

204.7

[M+HCOO]-

541.13736

225.9

[M+CH3COO]-

555.15301

222.4

[M+Na-2H]-

517.11383

215.6

[M]+

496.13861

219.9

[M]-

496.13971

219.9

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

539809-08-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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