CID 134812264

(e)-4-(6-((formyloxy)methyl)-1,2-dithiin-3-yl)but-1-en-3-yn-1-yl acetate

Structural Information

Molecular Formula
C12H10O4S2
SMILES
CC(=O)O/C=C/C#CC1=CC=C(SS1)COC=O
InChI
InChI=1S/C12H10O4S2/c1-10(14)16-7-3-2-4-11-5-6-12(18-17-11)8-15-9-13/h3,5-7,9H,8H2,1H3/b7-3+
InChIKey
GMPFMYDXLHLHJJ-XVNBXDOJSA-N
Compound name
[(E)-4-[6-(formyloxymethyl)dithiin-3-yl]but-1-en-3-ynyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

282.00204 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.00932 167.4
[M+Na]+ 304.99126 176.8
[M-H]- 280.99476 170.2
[M+NH4]+ 300.03586 182.4
[M+K]+ 320.96520 172.1
[M+H-H2O]+ 264.99930 155.7
[M+HCOO]- 327.00024 174.4
[M+CH3COO]- 341.01589 199.3
[M+Na-2H]- 302.97671 165.8
[M]+ 282.00149 166.8
[M]- 282.00259 166.8
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.