CID 474210

1,4-butanediol, 2,3-dimercapto-

Structural Information

Molecular Formula

C₄H₁₀O₂S₂

SMILES

C(C(C(CO)S)S)O

InChI

InChI=1S/C4H10O2S2/c5-1-3(7)4(8)2-6/h3-8H,1-2H2

InChIKey

IMVJCTWESJIARS-UHFFFAOYSA-N

Compound name

2,3-bis(sulfanyl)butane-1,4-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 61
Patents: 154.01222 Da
Monoisotopic Mass: -0.4
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]+	155.01950	128.7
[M+Na]+	177.00144	134.7
[M-H]-	153.00494	126.1
[M+NH4]+	172.04604	148.6
[M+K]+	192.97538	132.1
[M+H-H2O]+	137.00948	124.1
[M+HCOO]-	199.01042	136.8
[M+CH3COO]-	213.02607	170.6
[M+Na-2H]-	174.98689	127.6
[M]+	154.01167	129.6
[M]-	154.01277	129.6

Literature stripe

literature stripe

Patent stripe

patents stripe