PubChemLite - Hexanoic acid, 2-ethyl-, 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-hydroxyphenoxy]ethyl ester (C31H33N3O4)

Structural Information

Molecular Formula

SMILES

CCCCC(CC)C(=O)OCCOC1=CC(=C(C=C1)C2=NC(=NC(=N2)C3=CC=CC=C3)C4=CC=CC=C4)O

InChI

InChI=1S/C31H33N3O4/c1-3-5-12-22(4-2)31(36)38-20-19-37-25-17-18-26(27(35)21-25)30-33-28(23-13-8-6-9-14-23)32-29(34-30)24-15-10-7-11-16-24/h6-11,13-18,21-22,35H,3-5,12,19-20H2,1-2H3

InChIKey

VVBVFVRWEMORTQ-UHFFFAOYSA-N

Compound name

2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-hydroxyphenoxy]ethyl 2-ethylhexanoate

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]+	512.25438	229.1
[M+Na]+	534.23632	232.2
[M-H]-	510.23982	235.2
[M+NH4]+	529.28092	229.0
[M+K]+	550.21026	225.3
[M+H-H2O]+	494.24436	214.1
[M+HCOO]-	556.24530	242.7
[M+CH3COO]-	570.26095	242.5
[M+Na-2H]-	532.22177	227.8
[M]+	511.24655	232.4
[M]-	511.24765	232.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.25438

229.1

[M+Na]+

534.23632

232.2

[M-H]-

510.23982

235.2

[M+NH4]+

529.28092

229.0

[M+K]+

550.21026

225.3

[M+H-H2O]+

494.24436

214.1

[M+HCOO]-

556.24530

242.7

[M+CH3COO]-

570.26095

242.5

[M+Na-2H]-

532.22177

227.8

[M]+

511.24655

232.4

[M]-

511.24765

232.4

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

Hexanoic acid, 2-ethyl-, 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-hydroxyphenoxy]ethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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