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

30
Patents

222.09258 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.09986 151.6
[M+Na]+ 245.08180 156.7
[M-H]- 221.08530 148.7
[M+NH4]+ 240.12640 169.0
[M+K]+ 261.05574 154.8
[M+H-H2O]+ 205.08984 146.7
[M+HCOO]- 267.09078 164.6
[M+CH3COO]- 281.10643 182.3
[M+Na-2H]- 243.06725 152.5
[M]+ 222.09203 156.1
[M]- 222.09313 156.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe