PubChemLite - 539808-22-5 (C28H30N4O2S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=CC=CC=C3)COC4=CC=C(C=C4)C(C)(C)C

InChI

InChI=1S/C28H30N4O2S/c1-20-10-14-23(15-11-20)32-25(18-34-24-16-12-21(13-17-24)28(2,3)4)30-31-27(32)35-19-26(33)29-22-8-6-5-7-9-22/h5-17H,18-19H2,1-4H3,(H,29,33)

InChIKey

JPRHFKGOZGDTTH-UHFFFAOYSA-N

Compound name

2-[[5-[(4-tert-butylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

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]+	487.21623	221.2
[M+Na]+	509.19817	227.4
[M-H]-	485.20167	230.3
[M+NH4]+	504.24277	226.3
[M+K]+	525.17211	219.9
[M+H-H2O]+	469.20621	209.6
[M+HCOO]-	531.20715	234.4
[M+CH3COO]-	545.22280	239.1
[M+Na-2H]-	507.18362	219.7
[M]+	486.20840	225.8
[M]-	486.20950	225.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.21623

221.2

[M+Na]+

509.19817

227.4

[M-H]-

485.20167

230.3

[M+NH4]+

504.24277

226.3

[M+K]+

525.17211

219.9

[M+H-H2O]+

469.20621

209.6

[M+HCOO]-

531.20715

234.4

[M+CH3COO]-

545.22280

239.1

[M+Na-2H]-

507.18362

219.7

[M]+

486.20840

225.8

[M]-

486.20950

225.8

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

539808-22-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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