PubChemLite - Einecs 223-966-7 (C38H62O3S2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCC1=C(C(=CC(=C1)C)CSCCOCCSCC2=CC(=CC(=C2O)CCCCCCCCC)C)O

InChI

InChI=1S/C38H62O3S2/c1-5-7-9-11-13-15-17-19-33-25-31(3)27-35(37(33)39)29-42-23-21-41-22-24-43-30-36-28-32(4)26-34(38(36)40)20-18-16-14-12-10-8-6-2/h25-28,39-40H,5-24,29-30H2,1-4H3

InChIKey

ZHEOXZXROVDONK-UHFFFAOYSA-N

Compound name

2-[2-[2-[(2-hydroxy-5-methyl-3-nonylphenyl)methylsulfanyl]ethoxy]ethylsulfanylmethyl]-4-methyl-6-nonylphenol

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]+	631.42134	254.6
[M+Na]+	653.40328	253.7
[M-H]-	629.40678	254.3
[M+NH4]+	648.44788	256.2
[M+K]+	669.37722	242.7
[M+H-H2O]+	613.41132	243.7
[M+HCOO]-	675.41226	257.7
[M+CH3COO]-	689.42791	266.2
[M+Na-2H]-	651.38873	243.3
[M]+	630.41351	267.1
[M]-	630.41461	267.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

631.42134

254.6

[M+Na]+

653.40328

253.7

[M-H]-

629.40678

254.3

[M+NH4]+

648.44788

256.2

[M+K]+

669.37722

242.7

[M+H-H2O]+

613.41132

243.7

[M+HCOO]-

675.41226

257.7

[M+CH3COO]-

689.42791

266.2

[M+Na-2H]-

651.38873

243.3

[M]+

630.41351

267.1

[M]-

630.41461

267.1

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

Einecs 223-966-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe