CID 12093317

5-methoxy-1-benzothiophene-3-carboxylic acid

Structural Information

Molecular Formula
C10H8O3S
SMILES
COC1=CC2=C(C=C1)SC=C2C(=O)O
InChI
InChI=1S/C10H8O3S/c1-13-6-2-3-9-7(4-6)8(5-14-9)10(11)12/h2-5H,1H3,(H,11,12)
InChIKey
JMQUXSAXYAFAHM-UHFFFAOYSA-N
Compound name
5-methoxy-1-benzothiophene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

208.01941 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.02669 140.6
[M+Na]+ 231.00863 151.5
[M-H]- 207.01213 145.2
[M+NH4]+ 226.05323 162.8
[M+K]+ 246.98257 148.4
[M+H-H2O]+ 191.01667 136.1
[M+HCOO]- 253.01761 160.2
[M+CH3COO]- 267.03326 181.1
[M+Na-2H]- 228.99408 144.1
[M]+ 208.01886 146.3
[M]- 208.01996 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

No literature data available for this compound.

Patent stripe

patents stripe