CID 78252

4-methylbenzyl mercaptan

Structural Information

Molecular Formula

C₈H₁₀S

SMILES

CC1=CC=C(C=C1)CS

InChI

InChI=1S/C8H10S/c1-7-2-4-8(6-9)5-3-7/h2-5,9H,6H2,1H3

InChIKey

AGFYZLVFPSGUIX-UHFFFAOYSA-N

Compound name

(4-methylphenyl)methanethiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 827
Patents: 138.05032 Da
Monoisotopic Mass: 2.6
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]+	139.05760	124.2
[M+Na]+	161.03954	133.3
[M-H]-	137.04304	128.7
[M+NH4]+	156.08414	147.0
[M+K]+	177.01348	130.9
[M+H-H2O]+	121.04758	119.2
[M+HCOO]-	183.04852	143.9
[M+CH3COO]-	197.06417	173.5
[M+Na-2H]-	159.02499	128.9
[M]+	138.04977	126.4
[M]-	138.05087	126.4

Literature stripe

literature stripe

Patent stripe

patents stripe