PubChemLite - 539811-36-4 (C25H24N4O2S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC=C1)N2C(=NN=C2SCC(=O)NC3=CC(=CC=C3)OC)CSC4=CC=CC=C4

InChI

InChI=1S/C25H24N4O2S2/c1-18-8-6-10-20(14-18)29-23(16-32-22-12-4-3-5-13-22)27-28-25(29)33-17-24(30)26-19-9-7-11-21(15-19)31-2/h3-15H,16-17H2,1-2H3,(H,26,30)

InChIKey

HIHGJPCWFDHHOW-UHFFFAOYSA-N

Compound name

N-(3-methoxyphenyl)-2-[[4-(3-methylphenyl)-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

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]+	477.14134	210.1
[M+Na]+	499.12328	218.0
[M-H]-	475.12678	218.9
[M+NH4]+	494.16788	216.3
[M+K]+	515.09722	209.2
[M+H-H2O]+	459.13132	199.9
[M+HCOO]-	521.13226	221.1
[M+CH3COO]-	535.14791	217.7
[M+Na-2H]-	497.10873	208.3
[M]+	476.13351	215.4
[M]-	476.13461	215.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.14134

210.1

[M+Na]+

499.12328

218.0

[M-H]-

475.12678

218.9

[M+NH4]+

494.16788

216.3

[M+K]+

515.09722

209.2

[M+H-H2O]+

459.13132

199.9

[M+HCOO]-

521.13226

221.1

[M+CH3COO]-

535.14791

217.7

[M+Na-2H]-

497.10873

208.3

[M]+

476.13351

215.4

[M]-

476.13461

215.4

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

539811-36-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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