CID 44148449

82010-84-2

Structural Information

Molecular Formula
C9H20O2S2
SMILES
CC(CCSCCO)CSCCO
InChI
InChI=1S/C9H20O2S2/c1-9(8-13-7-4-11)2-5-12-6-3-10/h9-11H,2-8H2,1H3
InChIKey
HZYDXMRRWHMPAF-UHFFFAOYSA-N
Compound name
2-[4-(2-hydroxyethylsulfanyl)-3-methylbutyl]sulfanylethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

224.09047 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.097746 149.2
[M+Na]+ 247.079688 153.4
[M-H]- 223.083194 145.6
[M+NH4]+ 242.124293 166.4
[M+K]+ 263.053628 149.1
[M+H-H2O]+ 207.087730 143.6
[M+HCOO]- 269.088671 156.9
[M+CH3COO]- 283.104321 184.4
[M+Na-2H]- 245.065136 147.0
[M]+ 224.08992142 152.5
[M]- 224.09101858 152.5
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

No patent data available for this compound.