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 144.7
[M+Na]+ 243.00863 155.0
[M-H]- 219.01213 149.2
[M+NH4]+ 238.05323 166.1
[M+K]+ 258.98257 151.6
[M+H-H2O]+ 203.01667 140.1
[M+HCOO]- 265.01761 163.0
[M+CH3COO]- 279.03326 184.1
[M+Na-2H]- 240.99408 146.6
[M]+ 220.01886 149.4
[M]- 220.01996 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.