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	261.6
[M+Na]+	628.29342	282.4
[M+NH4]+	623.33802	267.7
[M+K]+	644.26736	268.6
[M-H]-	604.29692	273.9
[M+Na-2H]-	626.27887	276.2
[M]+	605.30365	268.6
[M]-	605.30475	268.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

606.31148

261.6

[M+Na]+

628.29342

282.4

[M+NH4]+

623.33802

267.7

[M+K]+

644.26736

268.6

[M-H]-

604.29692

273.9

[M+Na-2H]-

626.27887

276.2

[M]+

605.30365

268.6

[M]-

605.30475

268.6

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