CID 510820

2,4-dioxo-4-(5-pyrrolidin-1-yl-2-thienyl)butanoic acid

Structural Information

Molecular Formula
C12H13NO4S
SMILES
C1CCN(C1)C2=CC=C(S2)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C12H13NO4S/c14-8(7-9(15)12(16)17)10-3-4-11(18-10)13-5-1-2-6-13/h3-4H,1-2,5-7H2,(H,16,17)
InChIKey
BJVXLHFCDNKZMG-UHFFFAOYSA-N
Compound name
2,4-dioxo-4-(5-pyrrolidin-1-ylthiophen-2-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.05652 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.06380 162.4
[M+Na]+ 290.04574 168.0
[M-H]- 266.04924 166.6
[M+NH4]+ 285.09034 180.2
[M+K]+ 306.01968 166.1
[M+H-H2O]+ 250.05378 156.5
[M+HCOO]- 312.05472 176.6
[M+CH3COO]- 326.07037 190.2
[M+Na-2H]- 288.03119 157.4
[M]+ 267.05597 163.0
[M]- 267.05707 163.0
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.