CID 466494

2-acetamido-2-(benzothiophen-2-yl)propanedioic acid

Structural Information

Molecular Formula
C13H11NO5S
SMILES
CC(=O)NC(C1=CC2=CC=CC=C2S1)(C(=O)O)C(=O)O
InChI
InChI=1S/C13H11NO5S/c1-7(15)14-13(11(16)17,12(18)19)10-6-8-4-2-3-5-9(8)20-10/h2-6H,1H3,(H,14,15)(H,16,17)(H,18,19)
InChIKey
XUBRCRZQWQVIEP-UHFFFAOYSA-N
Compound name
2-acetamido-2-(1-benzothiophen-2-yl)propanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

293.0358 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.04308 163.9
[M+Na]+ 316.02502 170.7
[M-H]- 292.02852 166.2
[M+NH4]+ 311.06962 180.5
[M+K]+ 331.99896 167.8
[M+H-H2O]+ 276.03306 158.9
[M+HCOO]- 338.03400 178.9
[M+CH3COO]- 352.04965 195.7
[M+Na-2H]- 314.01047 166.3
[M]+ 293.03525 167.2
[M]- 293.03635 167.2
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

No patent data available for this compound.