PubChemLite - 4-(2-{[4-{[3-(4-chlorophenyl)propyl]sulfanyl}-6-(1-piperazinyl)-1,3,5-triazin-2-yl]amino}ethyl)phenol (C24H29ClN6OS)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1)C2=NC(=NC(=N2)NCCC3=CC=C(C=C3)O)SCCCC4=CC=C(C=C4)Cl

InChI

InChI=1S/C24H29ClN6OS/c25-20-7-3-18(4-8-20)2-1-17-33-24-29-22(27-12-11-19-5-9-21(32)10-6-19)28-23(30-24)31-15-13-26-14-16-31/h3-10,26,32H,1-2,11-17H2,(H,27,28,29,30)

InChIKey

AIBKIFHSQQYXLG-UHFFFAOYSA-N

Compound name

4-[2-[[4-[3-(4-chlorophenyl)propylsulfanyl]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]ethyl]phenol

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]+	485.18848	209.4
[M+Na]+	507.17042	213.9
[M-H]-	483.17392	211.2
[M+NH4]+	502.21502	209.2
[M+K]+	523.14436	202.7
[M+H-H2O]+	467.17846	196.6
[M+HCOO]-	529.17940	210.9
[M+CH3COO]-	543.19505	213.2
[M+Na-2H]-	505.15587	209.5
[M]+	484.18065	207.6
[M]-	484.18175	207.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.18848

209.4

[M+Na]+

507.17042

213.9

[M-H]-

483.17392

211.2

[M+NH4]+

502.21502

209.2

[M+K]+

523.14436

202.7

[M+H-H2O]+

467.17846

196.6

[M+HCOO]-

529.17940

210.9

[M+CH3COO]-

543.19505

213.2

[M+Na-2H]-

505.15587

209.5

[M]+

484.18065

207.6

[M]-

484.18175

207.6

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

4-(2-{[4-{[3-(4-chlorophenyl)propyl]sulfanyl}-6-(1-piperazinyl)-1,3,5-triazin-2-yl]amino}ethyl)phenol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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