CID 2795444

1-benzothiophene-5-carboxylic acid

Structural Information

Molecular Formula
C9H6O2S
SMILES
C1=CC2=C(C=CS2)C=C1C(=O)O
InChI
InChI=1S/C9H6O2S/c10-9(11)7-1-2-8-6(5-7)3-4-12-8/h1-5H,(H,10,11)
InChIKey
SNBYTKLWZRHESA-UHFFFAOYSA-N
Compound name
1-benzothiophene-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

396
Patents

178.00885 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.016126 133.1
[M+Na]+ 200.998068 143.9
[M-H]- 177.001574 137.6
[M+NH4]+ 196.042673 156.3
[M+K]+ 216.972008 140.5
[M+H-H2O]+ 161.006110 128.8
[M+HCOO]- 223.007051 152.9
[M+CH3COO]- 237.022701 174.9
[M+Na-2H]- 198.983516 137.7
[M]+ 178.00830142 136.7
[M]- 178.00939858 136.7
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