PubChemLite - Nms-873 (C27H28N4O3S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)OCC2=NN=C(N2C3=CN=CC=C3)SC4CCCC4)C5=CC=C(C=C5)S(=O)(=O)C

InChI

InChI=1S/C27H28N4O3S2/c1-19-16-22(11-14-25(19)20-9-12-24(13-10-20)36(2,32)33)34-18-26-29-30-27(35-23-7-3-4-8-23)31(26)21-6-5-15-28-17-21/h5-6,9-17,23H,3-4,7-8,18H2,1-2H3

InChIKey

UJGTUKMAJVCBIS-UHFFFAOYSA-N

Compound name

3-[3-cyclopentylsulfanyl-5-[[3-methyl-4-(4-methylsulfonylphenyl)phenoxy]methyl]-1,2,4-triazol-4-yl]pyridine

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]+	521.16758	218.5
[M+Na]+	543.14952	232.8
[M+NH4]+	538.19412	224.6
[M+K]+	559.12346	224.9
[M-H]-	519.15302	225.4
[M+Na-2H]-	541.13497	228.1
[M]+	520.15975	223.5
[M]-	520.16085	223.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.16758

218.5

[M+Na]+

543.14952

232.8

[M+NH4]+

538.19412

224.6

[M+K]+

559.12346

224.9

[M-H]-

519.15302

225.4

[M+Na-2H]-

541.13497

228.1

[M]+

520.15975

223.5

[M]-

520.16085

223.5

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

Nms-873

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe