CID 13662969

6-methyl-1-benzothiophene-3-carboxylic acid

Structural Information

Molecular Formula
C10H8O2S
SMILES
CC1=CC2=C(C=C1)C(=CS2)C(=O)O
InChI
InChI=1S/C10H8O2S/c1-6-2-3-7-8(10(11)12)5-13-9(7)4-6/h2-5H,1H3,(H,11,12)
InChIKey
LGPZMCSOENSZPL-UHFFFAOYSA-N
Compound name
6-methyl-1-benzothiophene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

192.0245 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.031776 137.1
[M+Na]+ 215.013718 148.3
[M-H]- 191.017224 141.9
[M+NH4]+ 210.058323 160.1
[M+K]+ 230.987658 144.7
[M+H-H2O]+ 175.021760 132.9
[M+HCOO]- 237.022701 156.5
[M+CH3COO]- 251.038351 179.0
[M+Na-2H]- 212.999166 140.6
[M]+ 192.02395142 141.5
[M]- 192.02504858 141.5
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