CID 146586

5287-45-6

Structural Information

Molecular Formula

C₅H₁₀S

SMILES

CC(=CCS)C

InChI

InChI=1S/C5H10S/c1-5(2)3-4-6/h3,6H,4H2,1-2H3

InChIKey

GYDPOKGOQFTYGW-UHFFFAOYSA-N

Compound name

3-methylbut-2-ene-1-thiol

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 11
References: 1371
Patents: 102.05032 Da
Monoisotopic Mass: 2.0
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]+	103.05760	118.6
[M+Na]+	125.03954	126.5
[M-H]-	101.04304	119.6
[M+NH4]+	120.08414	142.6
[M+K]+	141.01348	125.6
[M+H-H2O]+	85.047580	114.5
[M+HCOO]-	147.04852	136.4
[M+CH3COO]-	161.06417	167.5
[M+Na-2H]-	123.02499	121.5
[M]+	102.04977	120.2
[M]-	102.05087	120.2

Literature stripe

literature stripe

Patent stripe

patents stripe