CID 2060232

8-methyl-8h-thieno[2,3-b]indole-2-carboxylic acid

Structural Information

Molecular Formula
C12H9NO2S
SMILES
CN1C2=CC=CC=C2C3=C1SC(=C3)C(=O)O
InChI
InChI=1S/C12H9NO2S/c1-13-9-5-3-2-4-7(9)8-6-10(12(14)15)16-11(8)13/h2-6H,1H3,(H,14,15)
InChIKey
JHFVKRLBHYSSBD-UHFFFAOYSA-N
Compound name
4-methylthieno[2,3-b]indole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

12
Patents

231.0354 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.042676 148.3
[M+Na]+ 254.024618 162.0
[M-H]- 230.028124 153.7
[M+NH4]+ 249.069223 171.6
[M+K]+ 269.998558 157.7
[M+H-H2O]+ 214.032660 144.3
[M+HCOO]- 276.033601 168.0
[M+CH3COO]- 290.049251 163.2
[M+Na-2H]- 252.010066 151.3
[M]+ 231.03485142 155.8
[M]- 231.03594858 155.8
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