CID 219978

1,1-bis(ethylsulfanyl)hexane-2,3,4,5-tetrol

Structural Information

Molecular Formula
C10H22O4S2
SMILES
CCSC(C(C(C(C(C)O)O)O)O)SCC
InChI
InChI=1S/C10H22O4S2/c1-4-15-10(16-5-2)9(14)8(13)7(12)6(3)11/h6-14H,4-5H2,1-3H3
InChIKey
MKFOCLXLRFQETN-UHFFFAOYSA-N
Compound name
1,1-bis(ethylsulfanyl)hexane-2,3,4,5-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

270.09595 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.10323 160.6
[M+Na]+ 293.08517 161.6
[M-H]- 269.08867 153.7
[M+NH4]+ 288.12977 173.8
[M+K]+ 309.05911 158.4
[M+H-H2O]+ 253.09321 155.1
[M+HCOO]- 315.09415 161.2
[M+CH3COO]- 329.10980 190.1
[M+Na-2H]- 291.07062 153.7
[M]+ 270.09540 161.0
[M]- 270.09650 161.0
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