CID 113646

110553-27-0

Structural Information

Molecular Formula

C₂₅H₄₄OS₂

SMILES

CCCCCCCCSCC1=CC(=C(C(=C1)C)O)CSCCCCCCCC

InChI

InChI=1S/C25H44OS2/c1-4-6-8-10-12-14-16-27-20-23-18-22(3)25(26)24(19-23)21-28-17-15-13-11-9-7-5-2/h18-19,26H,4-17,20-21H2,1-3H3

InChIKey

GAODDBNJCKQQDY-UHFFFAOYSA-N

Compound name

2-methyl-4,6-bis(octylsulfanylmethyl)phenol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 20490
Patents: 424.28336 Da
Monoisotopic Mass: 9.7
XlogP (predicted)

Profile

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]+	425.29064	202.7
[M+Na]+	447.27258	205.1
[M-H]-	423.27608	202.2
[M+NH4]+	442.31718	213.6
[M+K]+	463.24652	196.4
[M+H-H2O]+	407.28062	194.4
[M+HCOO]-	469.28156	209.6
[M+CH3COO]-	483.29721	229.3
[M+Na-2H]-	445.25803	195.8
[M]+	424.28281	211.6
[M]-	424.28391	211.6

Literature stripe

literature stripe

Patent stripe

patents stripe