CID 2771673

Methyl 2,4-dioxo-4-(2-thienyl)butanoate

Structural Information

Molecular Formula
C9H8O4S
SMILES
COC(=O)C(=O)CC(=O)C1=CC=CS1
InChI
InChI=1S/C9H8O4S/c1-13-9(12)7(11)5-6(10)8-3-2-4-14-8/h2-4H,5H2,1H3
InChIKey
NBLQZHPVSHJRML-UHFFFAOYSA-N
Compound name
methyl 2,4-dioxo-4-thiophen-2-ylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

16
Patents

212.01433 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.02161 145.9
[M+Na]+ 235.00355 153.2
[M-H]- 211.00705 149.9
[M+NH4]+ 230.04815 166.5
[M+K]+ 250.97749 152.3
[M+H-H2O]+ 195.01159 140.4
[M+HCOO]- 257.01253 164.3
[M+CH3COO]- 271.02818 182.5
[M+Na-2H]- 232.98900 145.2
[M]+ 212.01378 150.5
[M]- 212.01488 150.5
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

patents stripe