CID 77615

2,5-dimethylthiophenol

Structural Information

Molecular Formula

C₈H₁₀S

SMILES

CC1=CC(=C(C=C1)C)S

InChI

InChI=1S/C8H10S/c1-6-3-4-7(2)8(9)5-6/h3-5,9H,1-2H3

InChIKey

NHAUBUMQRJWWAT-UHFFFAOYSA-N

Compound name

2,5-dimethylbenzenethiol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 1483
Patents: 138.05032 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]+	139.05760	123.3
[M+Na]+	161.03954	133.3
[M-H]-	137.04304	128.2
[M+NH4]+	156.08414	146.5
[M+K]+	177.01348	130.9
[M+H-H2O]+	121.04758	118.6
[M+HCOO]-	183.04852	142.9
[M+CH3COO]-	197.06417	174.6
[M+Na-2H]-	159.02499	127.4
[M]+	138.04977	125.9
[M]-	138.05087	125.9

Literature stripe

literature stripe

Patent stripe

patents stripe