CID 510857

Benzo[b]thiophene-3-butanoic acid, a,g-dioxo-

Structural Information

Molecular Formula
C12H8O4S
SMILES
C1=CC=C2C(=C1)C(=CS2)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C12H8O4S/c13-9(5-10(14)12(15)16)8-6-17-11-4-2-1-3-7(8)11/h1-4,6H,5H2,(H,15,16)
InChIKey
RKGSZZRPLHINBJ-UHFFFAOYSA-N
Compound name
4-(1-benzothiophen-3-yl)-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.01433 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.02161 152.7
[M+Na]+ 271.00355 161.4
[M-H]- 247.00705 156.6
[M+NH4]+ 266.04815 172.3
[M+K]+ 286.97749 158.3
[M+H-H2O]+ 231.01159 147.6
[M+HCOO]- 293.01253 169.9
[M+CH3COO]- 307.02818 188.1
[M+Na-2H]- 268.98900 153.8
[M]+ 248.01378 157.5
[M]- 248.01488 157.5
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.