CID 3064795

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

Structural Information

Molecular Formula
C16H24O3S2
SMILES
CCCCCCCCCCOC(=S)SC(=O)C1=CC=CO1
InChI
InChI=1S/C16H24O3S2/c1-2-3-4-5-6-7-8-9-12-19-16(20)21-15(17)14-11-10-13-18-14/h10-11,13H,2-9,12H2,1H3
InChIKey
GKUOTIJEAHWWMD-UHFFFAOYSA-N
Compound name
O-decyl furan-2-carbonylsulfanylmethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.1167 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.12398 180.6
[M+Na]+ 351.10592 185.4
[M-H]- 327.10942 183.6
[M+NH4]+ 346.15052 195.9
[M+K]+ 367.07986 181.9
[M+H-H2O]+ 311.11396 174.1
[M+HCOO]- 373.11490 191.0
[M+CH3COO]- 387.13055 204.4
[M+Na-2H]- 349.09137 176.5
[M]+ 328.11615 188.5
[M]- 328.11725 188.5
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

No patent data available for this compound.