PubChemLite - 539808-65-6 (C27H28N4O3S)

Structural Information

Molecular Formula

SMILES

CC(C)N(C1=CC=CC=C1)C(=O)CSC2=NN=C(N2C3=CC=C(C=C3)OC)COC4=CC=CC=C4

InChI

InChI=1S/C27H28N4O3S/c1-20(2)30(21-10-6-4-7-11-21)26(32)19-35-27-29-28-25(18-34-24-12-8-5-9-13-24)31(27)22-14-16-23(33-3)17-15-22/h4-17,20H,18-19H2,1-3H3

InChIKey

SUCYVIBLSXRJRY-UHFFFAOYSA-N

Compound name

2-[[4-(4-methoxyphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide

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]+	489.19548	217.7
[M+Na]+	511.17742	222.4
[M-H]-	487.18092	227.7
[M+NH4]+	506.22202	222.6
[M+K]+	527.15136	217.2
[M+H-H2O]+	471.18546	205.4
[M+HCOO]-	533.18640	232.4
[M+CH3COO]-	547.20205	241.1
[M+Na-2H]-	509.16287	215.1
[M]+	488.18765	224.1
[M]-	488.18875	224.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.19548

217.7

[M+Na]+

511.17742

222.4

[M-H]-

487.18092

227.7

[M+NH4]+

506.22202

222.6

[M+K]+

527.15136

217.2

[M+H-H2O]+

471.18546

205.4

[M+HCOO]-

533.18640

232.4

[M+CH3COO]-

547.20205

241.1

[M+Na-2H]-

509.16287

215.1

[M]+

488.18765

224.1

[M]-

488.18875

224.1

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

539808-65-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe