CID 4962746

Methyl 4-(5-chlorothiophen-2-yl)-2,4-dioxobutanoate

Structural Information

Molecular Formula
C9H7ClO4S
SMILES
COC(=O)C(=O)CC(=O)C1=CC=C(S1)Cl
InChI
InChI=1S/C9H7ClO4S/c1-14-9(13)6(12)4-5(11)7-2-3-8(10)15-7/h2-3H,4H2,1H3
InChIKey
PRBFOJLTYZLZGW-UHFFFAOYSA-N
Compound name
methyl 4-(5-chlorothiophen-2-yl)-2,4-dioxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

245.97536 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.98264 150.0
[M+Na]+ 268.96458 158.8
[M-H]- 244.96808 154.4
[M+NH4]+ 264.00918 170.4
[M+K]+ 284.93852 156.0
[M+H-H2O]+ 228.97262 145.8
[M+HCOO]- 290.97356 163.9
[M+CH3COO]- 304.98921 187.5
[M+Na-2H]- 266.95003 148.4
[M]+ 245.97481 156.9
[M]- 245.97591 156.9
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.