CID 67236908

1221448-81-2

Structural Information

Molecular Formula
C9H6O3S
SMILES
C1=CSC2=C(C=C(C=C21)C(=O)O)O
InChI
InChI=1S/C9H6O3S/c10-7-4-6(9(11)12)3-5-1-2-13-8(5)7/h1-4,10H,(H,11,12)
InChIKey
NEGUYZPTEJBCNN-UHFFFAOYSA-N
Compound name
7-hydroxy-1-benzothiophene-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

194.00377 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.01105 136.2
[M+Na]+ 216.99299 147.1
[M-H]- 192.99649 139.6
[M+NH4]+ 212.03759 158.2
[M+K]+ 232.96693 143.3
[M+H-H2O]+ 177.00103 132.1
[M+HCOO]- 239.00197 154.5
[M+CH3COO]- 253.01762 175.6
[M+Na-2H]- 214.97844 139.8
[M]+ 194.00322 139.7
[M]- 194.00432 139.7
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