CID 3064794

Carbonic acid, dithio-, anhydrosulfide with thio-2-furoic acid, o-hexyl ester

Structural Information

Molecular Formula
C12H16O3S2
SMILES
CCCCCCOC(=S)SC(=O)C1=CC=CO1
InChI
InChI=1S/C12H16O3S2/c1-2-3-4-5-8-15-12(16)17-11(13)10-7-6-9-14-10/h6-7,9H,2-5,8H2,1H3
InChIKey
LBPZWBIDFFVKNN-UHFFFAOYSA-N
Compound name
O-hexyl furan-2-carbonylsulfanylmethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.05408 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.06136 163.3
[M+Na]+ 295.04330 170.0
[M-H]- 271.04680 167.2
[M+NH4]+ 290.08790 180.9
[M+K]+ 311.01724 167.4
[M+H-H2O]+ 255.05134 157.6
[M+HCOO]- 317.05228 175.1
[M+CH3COO]- 331.06793 192.8
[M+Na-2H]- 293.02875 161.0
[M]+ 272.05353 169.9
[M]- 272.05463 169.9
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.