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

370
Patents

178.00885 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.01613 133.1
[M+Na]+ 200.99807 143.9
[M-H]- 177.00157 137.6
[M+NH4]+ 196.04267 156.3
[M+K]+ 216.97201 140.5
[M+H-H2O]+ 161.00611 128.8
[M+HCOO]- 223.00705 152.9
[M+CH3COO]- 237.02270 174.9
[M+Na-2H]- 198.98352 137.7
[M]+ 178.00830 136.7
[M]- 178.00940 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