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

10
Patents

234.03506 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.042336 150.1
[M+Na]+ 257.024278 159.1
[M-H]- 233.027784 154.0
[M+NH4]+ 252.068883 170.7
[M+K]+ 272.998218 155.5
[M+H-H2O]+ 217.032320 145.1
[M+HCOO]- 279.033261 168.1
[M+CH3COO]- 293.048911 185.9
[M+Na-2H]- 255.009726 152.1
[M]+ 234.03451142 154.8
[M]- 234.03560858 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