CID 134812259

4-(1,2-dithiin-3-yl)-2-(prop-1-en-2-yloxy)but-3-yn-1-yl acetate

Structural Information

Molecular Formula
C12H12O4S2
SMILES
CC(=O)OCC(C#CC1=CC=CSS1)OC(=O)C
InChI
InChI=1S/C12H12O4S2/c1-9(13)15-8-11(16-10(2)14)5-6-12-4-3-7-17-18-12/h3-4,7,11H,8H2,1-2H3
InChIKey
NQRITKZRMZHYOH-UHFFFAOYSA-N
Compound name
[2-acetyloxy-4-(dithiin-3-yl)but-3-ynyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

284.0177 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.02498 169.7
[M+Na]+ 307.00692 177.5
[M-H]- 283.01042 172.1
[M+NH4]+ 302.05152 184.2
[M+K]+ 322.98086 174.2
[M+H-H2O]+ 267.01496 157.8
[M+HCOO]- 329.01590 174.6
[M+CH3COO]- 343.03155 200.5
[M+Na-2H]- 304.99237 166.9
[M]+ 284.01715 168.3
[M]- 284.01825 168.3
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.