CID 510816

4-(3-methyl-2-thienyl)-2,4-dioxo-butanoic acid

Structural Information

Molecular Formula
C9H8O4S
SMILES
CC1=C(SC=C1)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C9H8O4S/c1-5-2-3-14-8(5)6(10)4-7(11)9(12)13/h2-3H,4H2,1H3,(H,12,13)
InChIKey
XXNWANQDBKRCMF-UHFFFAOYSA-N
Compound name
4-(3-methylthiophen-2-yl)-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

212.01433 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.02161 144.9
[M+Na]+ 235.00355 152.5
[M-H]- 211.00705 147.7
[M+NH4]+ 230.04815 164.9
[M+K]+ 250.97749 150.7
[M+H-H2O]+ 195.01159 139.9
[M+HCOO]- 257.01253 161.7
[M+CH3COO]- 271.02818 181.8
[M+Na-2H]- 232.98900 143.2
[M]+ 212.01378 148.1
[M]- 212.01488 148.1
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.