PubChemLite - 539811-41-1 (C27H28N4OS2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC=C1)N2C(=NN=C2SCC(=O)NC3=C(C=C(C=C3C)C)C)CSC4=CC=CC=C4

InChI

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

InChIKey

SRXUTMDRPYLWDJ-UHFFFAOYSA-N

Compound name

2-[[4-(3-methylphenyl)-5-(phenylsulfanylmethyl)-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.

539811-41-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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