CID 510824

Schembl7830634

Structural Information

Molecular Formula
C13H15NO4S
SMILES
C1CCN(CC1)C2=CC=C(S2)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C13H15NO4S/c15-9(8-10(16)13(17)18)11-4-5-12(19-11)14-6-2-1-3-7-14/h4-5H,1-3,6-8H2,(H,17,18)
InChIKey
WUDJVFQOSNFAPI-UHFFFAOYSA-N
Compound name
2,4-dioxo-4-(5-piperidin-1-ylthiophen-2-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

281.07217 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.07945 164.0
[M+Na]+ 304.06139 168.1
[M-H]- 280.06489 167.3
[M+NH4]+ 299.10599 179.2
[M+K]+ 320.03533 165.6
[M+H-H2O]+ 264.06943 157.3
[M+HCOO]- 326.07037 175.6
[M+CH3COO]- 340.08602 193.3
[M+Na-2H]- 302.04684 160.1
[M]+ 281.07162 162.6
[M]- 281.07272 162.6
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

patents stripe