CID 510845

3-thiophenebutanoic acid, 2,5-dimethyl-a,g-dioxo-

Structural Information

Molecular Formula
C10H10O4S
SMILES
CC1=CC(=C(S1)C)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C10H10O4S/c1-5-3-7(6(2)15-5)8(11)4-9(12)10(13)14/h3H,4H2,1-2H3,(H,13,14)
InChIKey
GAQWGYVJHOZMJQ-UHFFFAOYSA-N
Compound name
4-(2,5-dimethylthiophen-3-yl)-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

226.02998 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.03726 148.1
[M+Na]+ 249.01920 156.1
[M-H]- 225.02270 151.1
[M+NH4]+ 244.06380 167.9
[M+K]+ 264.99314 154.1
[M+H-H2O]+ 209.02724 143.3
[M+HCOO]- 271.02818 164.5
[M+CH3COO]- 285.04383 186.1
[M+Na-2H]- 247.00465 145.4
[M]+ 226.02943 152.1
[M]- 226.03053 152.1
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.