PubChemLite - 991-84-4 (C33H56N4OS2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCSC1=NC(=NC(=N1)NC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C)SCCCCCCCC

InChI

InChI=1S/C33H56N4OS2/c1-9-11-13-15-17-19-21-39-30-35-29(36-31(37-30)40-22-20-18-16-14-12-10-2)34-25-23-26(32(3,4)5)28(38)27(24-25)33(6,7)8/h23-24,38H,9-22H2,1-8H3,(H,34,35,36,37)

InChIKey

QRLSTWVLSWCGBT-UHFFFAOYSA-N

Compound name

4-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]amino]-2,6-ditert-butylphenol

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]+	589.39678	247.2
[M+Na]+	611.37872	248.8
[M-H]-	587.38222	245.8
[M+NH4]+	606.42332	247.5
[M+K]+	627.35266	238.6
[M+H-H2O]+	571.38676	236.3
[M+HCOO]-	633.38770	247.6
[M+CH3COO]-	647.40335	261.8
[M+Na-2H]-	609.36417	241.6
[M]+	588.38895	256.0
[M]-	588.39005	256.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

589.39678

247.2

[M+Na]+

611.37872

248.8

[M-H]-

587.38222

245.8

[M+NH4]+

606.42332

247.5

[M+K]+

627.35266

238.6

[M+H-H2O]+

571.38676

236.3

[M+HCOO]-

633.38770

247.6

[M+CH3COO]-

647.40335

261.8

[M+Na-2H]-

609.36417

241.6

[M]+

588.38895

256.0

[M]-

588.39005

256.0

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

991-84-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe