PubChemLite - 204583-39-1 (C41H39N3O2)

Structural Information

Molecular Formula

SMILES

CCCCC(CC)COC1=CC(=C(C=C1)C2=NC(=NC(=N2)C3=CC=C(C=C3)C4=CC=CC=C4)C5=CC=C(C=C5)C6=CC=CC=C6)O

InChI

InChI=1S/C41H39N3O2/c1-3-5-12-29(4-2)28-46-36-25-26-37(38(45)27-36)41-43-39(34-21-17-32(18-22-34)30-13-8-6-9-14-30)42-40(44-41)35-23-19-33(20-24-35)31-15-10-7-11-16-31/h6-11,13-27,29,45H,3-5,12,28H2,1-2H3

InChIKey

ZBUFTVMOMCQOFV-UHFFFAOYSA-N

Compound name

2-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-(2-ethylhexoxy)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]+	606.31148	257.2
[M+Na]+	628.29342	259.6
[M-H]-	604.29692	267.8
[M+NH4]+	623.33802	252.1
[M+K]+	644.26736	248.8
[M+H-H2O]+	588.30146	238.5
[M+HCOO]-	650.30240	268.7
[M+CH3COO]-	664.31805	259.2
[M+Na-2H]-	626.27887	254.2
[M]+	605.30365	256.2
[M]-	605.30475	256.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

606.31148

257.2

[M+Na]+

628.29342

259.6

[M-H]-

604.29692

267.8

[M+NH4]+

623.33802

252.1

[M+K]+

644.26736

248.8

[M+H-H2O]+

588.30146

238.5

[M+HCOO]-

650.30240

268.7

[M+CH3COO]-

664.31805

259.2

[M+Na-2H]-

626.27887

254.2

[M]+

605.30365

256.2

[M]-

605.30475

256.2

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

204583-39-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe