CID 288489

Nsc149701

Structural Information

Molecular Formula
C12H10O4S2
SMILES
CCOC(=O)C1=C(C=C(S1)C(=O)O)C2=CC=CS2
InChI
InChI=1S/C12H10O4S2/c1-2-16-12(15)10-7(8-4-3-5-17-8)6-9(18-10)11(13)14/h3-6H,2H2,1H3,(H,13,14)
InChIKey
RPWNIYAUYIEOIM-UHFFFAOYSA-N
Compound name
5-ethoxycarbonyl-4-thiophen-2-ylthiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

282.00204 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.00932 163.8
[M+Na]+ 304.99126 173.8
[M-H]- 280.99476 170.7
[M+NH4]+ 300.03586 183.5
[M+K]+ 320.96520 170.0
[M+H-H2O]+ 264.99930 159.1
[M+HCOO]- 327.00024 178.8
[M+CH3COO]- 341.01589 191.6
[M+Na-2H]- 302.97671 160.4
[M]+ 282.00149 170.8
[M]- 282.00259 170.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.