PubChemLite - 579440-57-6 (C28H29N3O3S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC=C(C=C1)C2=NN=C(N2C3=CC=C(C=C3)OC)SCC(=O)C4=CC(=CC=C4)OC

InChI

InChI=1S/C28H29N3O3S/c1-28(2,3)21-11-9-19(10-12-21)26-29-30-27(31(26)22-13-15-23(33-4)16-14-22)35-18-25(32)20-7-6-8-24(17-20)34-5/h6-17H,18H2,1-5H3

InChIKey

WVNBSNBABNZZST-UHFFFAOYSA-N

Compound name

2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methoxyphenyl)ethanone

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]+	488.20024	221.9
[M+Na]+	510.18218	229.4
[M-H]-	486.18568	231.4
[M+NH4]+	505.22678	227.4
[M+K]+	526.15612	222.8
[M+H-H2O]+	470.19022	210.6
[M+HCOO]-	532.19116	234.2
[M+CH3COO]-	546.20681	238.0
[M+Na-2H]-	508.16763	218.8
[M]+	487.19241	229.0
[M]-	487.19351	229.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.20024

221.9

[M+Na]+

510.18218

229.4

[M-H]-

486.18568

231.4

[M+NH4]+

505.22678

227.4

[M+K]+

526.15612

222.8

[M+H-H2O]+

470.19022

210.6

[M+HCOO]-

532.19116

234.2

[M+CH3COO]-

546.20681

238.0

[M+Na-2H]-

508.16763

218.8

[M]+

487.19241

229.0

[M]-

487.19351

229.0

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

579440-57-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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