CID 3064792

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

Structural Information

Molecular Formula
C11H14O3S2
SMILES
CC(C)CCOC(=S)SC(=O)C1=CC=CO1
InChI
InChI=1S/C11H14O3S2/c1-8(2)5-7-14-11(15)16-10(12)9-4-3-6-13-9/h3-4,6,8H,5,7H2,1-2H3
InChIKey
NLAMTTGKVUXSGM-UHFFFAOYSA-N
Compound name
O-(3-methylbutyl) furan-2-carbonylsulfanylmethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

258.03842 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.04570 159.4
[M+Na]+ 281.02764 166.1
[M-H]- 257.03114 163.5
[M+NH4]+ 276.07224 177.4
[M+K]+ 297.00158 164.3
[M+H-H2O]+ 241.03568 153.9
[M+HCOO]- 303.03662 170.3
[M+CH3COO]- 317.05227 190.7
[M+Na-2H]- 279.01309 156.6
[M]+ 258.03787 165.1
[M]- 258.03897 165.1
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.