CID 95864

Benzo[b]thiophene-2-carboxylic acid

Structural Information

Molecular Formula
C9H6O2S
SMILES
C1=CC=C2C(=C1)C=C(S2)C(=O)O
InChI
InChI=1S/C9H6O2S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5H,(H,10,11)
InChIKey
DYSJMQABFPKAQM-UHFFFAOYSA-N
Compound name
1-benzothiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

14
References

3265
Patents

178.00885 Da
Monoisotopic Mass

2.8
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

literature stripe

Patent stripe

patents stripe