CID 510825

4-(3,4-dimethylthieno[2,3-b]thiophen-5-yl)-2,4-dioxo-butanoic acid

Structural Information

Molecular Formula
C12H10O4S2
SMILES
CC1=CSC2=C1C(=C(S2)C(=O)CC(=O)C(=O)O)C
InChI
InChI=1S/C12H10O4S2/c1-5-4-17-12-9(5)6(2)10(18-12)7(13)3-8(14)11(15)16/h4H,3H2,1-2H3,(H,15,16)
InChIKey
GCOJNUCBCNESHL-UHFFFAOYSA-N
Compound name
4-(3,4-dimethylthieno[2,3-b]thiophen-5-yl)-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

282.00204 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.00932 163.2
[M+Na]+ 304.99126 173.4
[M-H]- 280.99476 167.6
[M+NH4]+ 300.03586 184.0
[M+K]+ 320.96520 169.7
[M+H-H2O]+ 264.99930 159.9
[M+HCOO]- 327.00024 175.4
[M+CH3COO]- 341.01589 195.3
[M+Na-2H]- 302.97671 159.5
[M]+ 282.00149 170.9
[M]- 282.00259 170.9
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.