PubChemLite - 992-55-2 (C39H59N3O4S)

Structural Information

Molecular Formula

SMILES

CCCCCCCCSC1=NC(=NC(=N1)OC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C)OC3=CC(=C(C(=C3)C(C)(C)C)O)C(C)(C)C

InChI

InChI=1S/C39H59N3O4S/c1-14-15-16-17-18-19-20-47-35-41-33(45-25-21-27(36(2,3)4)31(43)28(22-25)37(5,6)7)40-34(42-35)46-26-23-29(38(8,9)10)32(44)30(24-26)39(11,12)13/h21-24,43-44H,14-20H2,1-13H3

InChIKey

JMCKNCBUBGMWAY-UHFFFAOYSA-N

Compound name

2,6-ditert-butyl-4-[[4-(3,5-ditert-butyl-4-hydroxyphenoxy)-6-octylsulfanyl-1,3,5-triazin-2-yl]oxy]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]+	666.42988	271.7
[M+Na]+	688.41182	274.3
[M-H]-	664.41532	274.0
[M+NH4]+	683.45642	268.1
[M+K]+	704.38576	268.3
[M+H-H2O]+	648.41986	260.5
[M+HCOO]-	710.42080	271.3
[M+CH3COO]-	724.43645	273.9
[M+Na-2H]-	686.39727	268.0
[M]+	665.42205	282.0
[M]-	665.42315	282.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

666.42988

271.7

[M+Na]+

688.41182

274.3

[M-H]-

664.41532

274.0

[M+NH4]+

683.45642

268.1

[M+K]+

704.38576

268.3

[M+H-H2O]+

648.41986

260.5

[M+HCOO]-

710.42080

271.3

[M+CH3COO]-

724.43645

273.9

[M+Na-2H]-

686.39727

268.0

[M]+

665.42205

282.0

[M]-

665.42315

282.0

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

992-55-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe