CID 816700

5-methoxy-3-methyl-1-benzothiophene-2-carboxylic acid

Structural Information

Molecular Formula
C11H10O3S
SMILES
CC1=C(SC2=C1C=C(C=C2)OC)C(=O)O
InChI
InChI=1S/C11H10O3S/c1-6-8-5-7(14-2)3-4-9(8)15-10(6)11(12)13/h3-5H,1-2H3,(H,12,13)
InChIKey
HQORKYGLRMIEKI-UHFFFAOYSA-N
Compound name
5-methoxy-3-methyl-1-benzothiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

222.03506 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.04234 145.8
[M+Na]+ 245.02428 158.4
[M+NH4]+ 240.06888 154.6
[M+K]+ 260.99822 152.5
[M-H]- 221.02778 147.4
[M+Na-2H]- 243.00973 150.5
[M]+ 222.03451 148.5
[M]- 222.03561 148.5
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