CID 131752377

1222-83-9

Structural Information

Molecular Formula
C14H10O3S2
SMILES
CC(=O)OCC(=O)C#CC1=CC=C(S1)C2=CC=CS2
InChI
InChI=1S/C14H10O3S2/c1-10(15)17-9-11(16)4-5-12-6-7-14(19-12)13-3-2-8-18-13/h2-3,6-8H,9H2,1H3
InChIKey
DTTMMEKKOHDZHY-UHFFFAOYSA-N
Compound name
[2-oxo-4-(5-thiophen-2-ylthiophen-2-yl)but-3-ynyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.00714 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.01442 182.3
[M+Na]+ 312.99636 195.0
[M-H]- 288.99986 188.7
[M+NH4]+ 308.04096 200.4
[M+K]+ 328.97030 189.4
[M+H-H2O]+ 273.00440 170.8
[M+HCOO]- 335.00534 192.7
[M+CH3COO]- 349.02099 200.6
[M+Na-2H]- 310.98181 177.2
[M]+ 290.00659 183.3
[M]- 290.00769 183.3
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.