PubChemLite - Einecs 251-143-2 (C34H42O4S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C(=C1CSC(=O)C2=CC=C(C=C2)C(=O)SCC3=C(C(=C(C=C3C)C(C)(C)C)O)C)C)O)C(C)(C)C

InChI

InChI=1S/C34H42O4S2/c1-19-15-27(33(5,6)7)29(35)21(3)25(19)17-39-31(37)23-11-13-24(14-12-23)32(38)40-18-26-20(2)16-28(34(8,9)10)30(36)22(26)4/h11-16,35-36H,17-18H2,1-10H3

InChIKey

IBNAEPDYNMYGQK-UHFFFAOYSA-N

Compound name

1-S,4-S-bis[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl] benzene-1,4-dicarbothioate

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]+	579.25972	235.3
[M+Na]+	601.24166	239.7
[M-H]-	577.24516	241.2
[M+NH4]+	596.28626	239.2
[M+K]+	617.21560	232.7
[M+H-H2O]+	561.24970	226.6
[M+HCOO]-	623.25064	236.7
[M+CH3COO]-	637.26629	256.5
[M+Na-2H]-	599.22711	228.2
[M]+	578.25189	243.0
[M]-	578.25299	243.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.25972

235.3

[M+Na]+

601.24166

239.7

[M-H]-

577.24516

241.2

[M+NH4]+

596.28626

239.2

[M+K]+

617.21560

232.7

[M+H-H2O]+

561.24970

226.6

[M+HCOO]-

623.25064

236.7

[M+CH3COO]-

637.26629

256.5

[M+Na-2H]-

599.22711

228.2

[M]+

578.25189

243.0

[M]-

578.25299

243.0

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

Einecs 251-143-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe