CID 82471

10230-61-2

Structural Information

Molecular Formula

C₁₀H₁₄S₂

SMILES

CC1=CC(=C(C=C1C)CS)CS

InChI

InChI=1S/C10H14S2/c1-7-3-9(5-11)10(6-12)4-8(7)2/h3-4,11-12H,5-6H2,1-2H3

InChIKey

NNGQXIUDFKIVKI-UHFFFAOYSA-N

Compound name

[4,5-dimethyl-2-(sulfanylmethyl)phenyl]methanethiol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 201
Patents: 198.0537 Da
Monoisotopic Mass: 2.8
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]+	199.06098	136.3
[M+Na]+	221.04292	146.1
[M-H]-	197.04642	140.6
[M+NH4]+	216.08752	157.3
[M+K]+	237.01686	141.6
[M+H-H2O]+	181.05096	131.0
[M+HCOO]-	243.05190	149.3
[M+CH3COO]-	257.06755	186.5
[M+Na-2H]-	219.02837	136.3
[M]+	198.05315	140.6
[M]-	198.05425	140.6

Literature stripe

literature stripe

Patent stripe

patents stripe