CID 83818151

7-methyl-1-benzothiophene-3-carboxylic acid

Structural Information

Molecular Formula
C10H8O2S
SMILES
CC1=C2C(=CC=C1)C(=CS2)C(=O)O
InChI
InChI=1S/C10H8O2S/c1-6-3-2-4-7-8(10(11)12)5-13-9(6)7/h2-5H,1H3,(H,11,12)
InChIKey
AMQYCTXRQHFOHJ-UHFFFAOYSA-N
Compound name
7-methyl-1-benzothiophene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

192.0245 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.03178 137.8
[M+Na]+ 215.01372 150.8
[M+NH4]+ 210.05832 147.4
[M+K]+ 230.98766 144.4
[M-H]- 191.01722 139.9
[M+Na-2H]- 212.99917 143.5
[M]+ 192.02395 140.7
[M]- 192.02505 140.7
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

No patent data available for this compound.