CID 62090

3-((2-mercapto-1-methylpropyl)thio)-2-butanol

Structural Information

Molecular Formula
C8H18OS2
SMILES
CC(C(C)SC(C)C(C)S)O
InChI
InChI=1S/C8H18OS2/c1-5(9)7(3)11-8(4)6(2)10/h5-10H,1-4H3
InChIKey
PHLKBLKTWMSFGF-UHFFFAOYSA-N
Compound name
3-(3-sulfanylbutan-2-ylsulfanyl)butan-2-ol
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

90
Patents

194.07991 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.08719 141.7
[M+Na]+ 217.06913 146.1
[M-H]- 193.07263 140.1
[M+NH4]+ 212.11373 160.8
[M+K]+ 233.04307 144.1
[M+H-H2O]+ 177.07717 136.5
[M+HCOO]- 239.07811 147.7
[M+CH3COO]- 253.09376 184.8
[M+Na-2H]- 215.05458 137.3
[M]+ 194.07936 143.5
[M]- 194.08046 143.5
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

patents stripe