PubChemLite - Nsc688140 (C51H52N4S2)

Structural Information

Molecular Formula

SMILES

CN(C)C1=CC(=NC(=C1)CNCCSC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)CNCCSC(C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7

InChI

InChI=1S/C51H52N4S2/c1-55(2)49-37-47(39-52-33-35-56-50(41-21-9-3-10-22-41,42-23-11-4-12-24-42)43-25-13-5-14-26-43)54-48(38-49)40-53-34-36-57-51(44-27-15-6-16-28-44,45-29-17-7-18-30-45)46-31-19-8-20-32-46/h3-32,37-38,52-53H,33-36,39-40H2,1-2H3

InChIKey

DBOHHXOFUQECAY-UHFFFAOYSA-N

Compound name

N,N-dimethyl-2,6-bis[(2-tritylsulfanylethylamino)methyl]pyridin-4-amine

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]+	785.37062	268.7
[M+Na]+	807.35256	266.0
[M-H]-	783.35606	282.0
[M+NH4]+	802.39716	260.5
[M+K]+	823.32650	255.0
[M+H-H2O]+	767.36060	252.7
[M+HCOO]-	829.36154	275.5
[M+CH3COO]-	843.37719	268.0
[M+Na-2H]-	805.33801	273.2
[M]+	784.36279	266.9
[M]-	784.36389	266.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

785.37062

268.7

[M+Na]+

807.35256

266.0

[M-H]-

783.35606

282.0

[M+NH4]+

802.39716

260.5

[M+K]+

823.32650

255.0

[M+H-H2O]+

767.36060

252.7

[M+HCOO]-

829.36154

275.5

[M+CH3COO]-

843.37719

268.0

[M+Na-2H]-

805.33801

273.2

[M]+

784.36279

266.9

[M]-

784.36389

266.9

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

Nsc688140

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe