CID 510846

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

Structural Information

Molecular Formula
C8H4Cl2O4S
SMILES
C1=C(SC(=C1C(=O)CC(=O)C(=O)O)Cl)Cl
InChI
InChI=1S/C8H4Cl2O4S/c9-6-1-3(7(10)15-6)4(11)2-5(12)8(13)14/h1H,2H2,(H,13,14)
InChIKey
GEAQTRZBWYBEDN-UHFFFAOYSA-N
Compound name
4-(2,5-dichlorothiophen-3-yl)-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

265.92075 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.92803 149.2
[M+Na]+ 288.90997 158.9
[M-H]- 264.91347 152.3
[M+NH4]+ 283.95457 168.6
[M+K]+ 304.88391 154.2
[M+H-H2O]+ 248.91801 146.8
[M+HCOO]- 310.91895 157.0
[M+CH3COO]- 324.93460 188.5
[M+Na-2H]- 286.89542 146.8
[M]+ 265.92020 155.2
[M]- 265.92130 155.2
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.