PubChemLite - Ethylhexyl triazone (C48H66N6O6)

Structural Information

Molecular Formula

SMILES

CCCCC(CC)COC(=O)C1=CC=C(C=C1)NC2=NC(=NC(=N2)NC3=CC=C(C=C3)C(=O)OCC(CC)CCCC)NC4=CC=C(C=C4)C(=O)OCC(CC)CCCC

InChI

InChI=1S/C48H66N6O6/c1-7-13-16-34(10-4)31-58-43(55)37-19-25-40(26-20-37)49-46-52-47(50-41-27-21-38(22-28-41)44(56)59-32-35(11-5)17-14-8-2)54-48(53-46)51-42-29-23-39(24-30-42)45(57)60-33-36(12-6)18-15-9-3/h19-30,34-36H,7-18,31-33H2,1-6H3,(H3,49,50,51,52,53,54)

InChIKey

JGUMTYWKIBJSTN-UHFFFAOYSA-N

Compound name

2-ethylhexyl 4-[[4,6-bis[4-(2-ethylhexoxycarbonyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate

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]+	823.51168	300.8
[M+Na]+	845.49362	292.9
[M-H]-	821.49712	305.5
[M+NH4]+	840.53822	287.1
[M+K]+	861.46756	289.4
[M+H-H2O]+	805.50166	283.5
[M+HCOO]-	867.50260	310.0
[M+CH3COO]-	881.51825	311.6
[M+Na-2H]-	843.47907	291.7
[M]+	822.50385	308.5
[M]-	822.50495	308.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

823.51168

300.8

[M+Na]+

845.49362

292.9

[M-H]-

821.49712

305.5

[M+NH4]+

840.53822

287.1

[M+K]+

861.46756

289.4

[M+H-H2O]+

805.50166

283.5

[M+HCOO]-

867.50260

310.0

[M+CH3COO]-

881.51825

311.6

[M+Na-2H]-

843.47907

291.7

[M]+

822.50385

308.5

[M]-

822.50495

308.5

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

Ethylhexyl triazone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe