CID 676133

4,6-dimethyl-3-(1h-pyrrol-1-yl)thieno[2,3-b]pyridine-2-carboxylic acid

Structural Information

Molecular Formula
C14H12N2O2S
SMILES
CC1=CC(=NC2=C1C(=C(S2)C(=O)O)N3C=CC=C3)C
InChI
InChI=1S/C14H12N2O2S/c1-8-7-9(2)15-13-10(8)11(12(19-13)14(17)18)16-5-3-4-6-16/h3-7H,1-2H3,(H,17,18)
InChIKey
UNQRVZUMSWJRSU-UHFFFAOYSA-N
Compound name
4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

1
Patents

272.06195 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.069226 160.5
[M+Na]+ 295.051168 173.1
[M-H]- 271.054674 166.7
[M+NH4]+ 290.095773 179.6
[M+K]+ 311.025108 168.4
[M+H-H2O]+ 255.059210 154.7
[M+HCOO]- 317.060151 178.5
[M+CH3COO]- 331.075801 173.9
[M+Na-2H]- 293.036616 159.9
[M]+ 272.06140142 166.6
[M]- 272.06249858 166.6
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