CID 3008388

5-methoxy-1-benzothiophene-2-carboxylic acid

Structural Information

Molecular Formula
C10H8O3S
SMILES
COC1=CC2=C(C=C1)SC(=C2)C(=O)O
InChI
InChI=1S/C10H8O3S/c1-13-7-2-3-8-6(4-7)5-9(14-8)10(11)12/h2-5H,1H3,(H,11,12)
InChIKey
CSMSEXYPAWBSCB-UHFFFAOYSA-N
Compound name
5-methoxy-1-benzothiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

82
Patents

208.01941 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.026686 140.6
[M+Na]+ 231.008628 151.5
[M-H]- 207.012134 145.2
[M+NH4]+ 226.053233 162.8
[M+K]+ 246.982568 148.4
[M+H-H2O]+ 191.016670 136.1
[M+HCOO]- 253.017611 160.2
[M+CH3COO]- 267.033261 181.1
[M+Na-2H]- 228.994076 144.1
[M]+ 208.01886142 146.3
[M]- 208.01995858 146.3
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