CID 9833996

Ethyl 3-mercaptobutyrate

Structural Information

Molecular Formula

C₆H₁₂O₂S

SMILES

CCOC(=O)CC(C)S

InChI

InChI=1S/C6H12O2S/c1-3-8-6(7)4-5(2)9/h5,9H,3-4H2,1-2H3

InChIKey

FPBCNQQYLDBWMH-UHFFFAOYSA-N

Compound name

ethyl 3-sulfanylbutanoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 238
Patents: 148.0558 Da
Monoisotopic Mass: 1.1
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]+	149.06308	130.6
[M+Na]+	171.04502	137.6
[M-H]-	147.04852	131.3
[M+NH4]+	166.08962	152.6
[M+K]+	187.01896	137.6
[M+H-H2O]+	131.05306	125.9
[M+HCOO]-	193.05400	147.6
[M+CH3COO]-	207.06965	175.1
[M+Na-2H]-	169.03047	131.8
[M]+	148.05525	134.8
[M]-	148.05635	134.8

Literature stripe

literature stripe

Patent stripe

patents stripe