PubChemLite - 539809-06-8 (C27H28N4OS2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)SCC2=NN=C(N2C3=CC=CC=C3)SCC(=O)NC4=C(C=C(C=C4C)C)C

InChI

InChI=1S/C27H28N4OS2/c1-18-10-12-23(13-11-18)33-16-24-29-30-27(31(24)22-8-6-5-7-9-22)34-17-25(32)28-26-20(3)14-19(2)15-21(26)4/h5-15H,16-17H2,1-4H3,(H,28,32)

InChIKey

LEIZVFAUROCMDV-UHFFFAOYSA-N

Compound name

2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)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]+	489.17772	216.3
[M+Na]+	511.15966	225.2
[M-H]-	487.16316	225.5
[M+NH4]+	506.20426	222.6
[M+K]+	527.13360	215.3
[M+H-H2O]+	471.16770	206.2
[M+HCOO]-	533.16864	226.3
[M+CH3COO]-	547.18429	223.9
[M+Na-2H]-	509.14511	211.8
[M]+	488.16989	221.8
[M]-	488.17099	221.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.17772

216.3

[M+Na]+

511.15966

225.2

[M-H]-

487.16316

225.5

[M+NH4]+

506.20426

222.6

[M+K]+

527.13360

215.3

[M+H-H2O]+

471.16770

206.2

[M+HCOO]-

533.16864

226.3

[M+CH3COO]-

547.18429

223.9

[M+Na-2H]-

509.14511

211.8

[M]+

488.16989

221.8

[M]-

488.17099

221.8

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

539809-06-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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