CID 3064789

105770-01-2

Structural Information

Molecular Formula
C9H10O3S2
SMILES
CCCOC(=S)SC(=O)C1=CC=CO1
InChI
InChI=1S/C9H10O3S2/c1-2-5-12-9(13)14-8(10)7-4-3-6-11-7/h3-4,6H,2,5H2,1H3
InChIKey
XECGEZCKWJYWSL-UHFFFAOYSA-N
Compound name
O-propyl furan-2-carbonylsulfanylmethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.00714 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.01442 150.2
[M+Na]+ 252.99636 158.2
[M-H]- 228.99986 154.7
[M+NH4]+ 248.04096 169.5
[M+K]+ 268.97030 156.4
[M+H-H2O]+ 213.00440 145.1
[M+HCOO]- 275.00534 162.9
[M+CH3COO]- 289.02099 184.0
[M+Na-2H]- 250.98181 149.3
[M]+ 230.00659 155.8
[M]- 230.00769 155.8
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.