CID 106030

67905-23-1

Structural Information

Molecular Formula

C₉H₁₈O₄S

SMILES

CCC(CO)(CO)COC(=O)CCS

InChI

InChI=1S/C9H18O4S/c1-2-9(5-10,6-11)7-13-8(12)3-4-14/h10-11,14H,2-7H2,1H3

InChIKey

QBVJQXFEWRDCBR-UHFFFAOYSA-N

Compound name

2,2-bis(hydroxymethyl)butyl 3-sulfanylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 222.09258 Da
Monoisotopic Mass: 0.0
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]+	223.09986	152.1
[M+Na]+	245.08180	158.7
[M+NH4]+	240.12640	157.6
[M+K]+	261.05574	153.7
[M-H]-	221.08530	148.4
[M+Na-2H]-	243.06725	151.8
[M]+	222.09203	152.1
[M]-	222.09313	152.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe