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]+ 221.02669 145.2
[M+Na]+ 243.00863 157.1
[M+NH4]+ 238.05323 153.6
[M+K]+ 258.98257 151.7
[M-H]- 219.01213 146.3
[M+Na-2H]- 240.99408 149.8
[M]+ 220.01886 147.6
[M]- 220.01996 147.6
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.