CID 12766102

4-(1-benzothiophen-3-yl)-4-oxobutanoic acid

Structural Information

Molecular Formula
C12H10O3S
SMILES
C1=CC=C2C(=C1)C(=CS2)C(=O)CCC(=O)O
InChI
InChI=1S/C12H10O3S/c13-10(5-6-12(14)15)9-7-16-11-4-2-1-3-8(9)11/h1-4,7H,5-6H2,(H,14,15)
InChIKey
FDRBYNKJXWUFJO-UHFFFAOYSA-N
Compound name
4-(1-benzothiophen-3-yl)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

234.03506 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.04234 150.1
[M+Na]+ 257.02428 159.1
[M-H]- 233.02778 154.0
[M+NH4]+ 252.06888 170.7
[M+K]+ 272.99822 155.5
[M+H-H2O]+ 217.03232 145.1
[M+HCOO]- 279.03326 168.1
[M+CH3COO]- 293.04891 185.9
[M+Na-2H]- 255.00973 152.1
[M]+ 234.03451 154.8
[M]- 234.03561 154.8
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