CID 85851914

2-acetyl-1-benzothiophene-3-carboxylic acid

Structural Information

Molecular Formula
C11H8O3S
SMILES
CC(=O)C1=C(C2=CC=CC=C2S1)C(=O)O
InChI
InChI=1S/C11H8O3S/c1-6(12)10-9(11(13)14)7-4-2-3-5-8(7)15-10/h2-5H,1H3,(H,13,14)
InChIKey
HERIBGJXNKWRRX-UHFFFAOYSA-N
Compound name
2-acetyl-1-benzothiophene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

220.01941 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.026686 144.7
[M+Na]+ 243.008628 155.0
[M-H]- 219.012134 149.2
[M+NH4]+ 238.053233 166.1
[M+K]+ 258.982568 151.6
[M+H-H2O]+ 203.016670 140.1
[M+HCOO]- 265.017611 163.0
[M+CH3COO]- 279.033261 184.1
[M+Na-2H]- 240.994076 146.6
[M]+ 220.01886142 149.4
[M]- 220.01995858 149.4
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.