CID 3228395

4-methyl-4h-thieno[3,2-b]pyrrole-5-carboxylic acid

Structural Information

Molecular Formula
C8H7NO2S
SMILES
CN1C2=C(C=C1C(=O)O)SC=C2
InChI
InChI=1S/C8H7NO2S/c1-9-5-2-3-12-7(5)4-6(9)8(10)11/h2-4H,1H3,(H,10,11)
InChIKey
TZHAUWSWUZWKLK-UHFFFAOYSA-N
Compound name
4-methylthieno[3,2-b]pyrrole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

181.01974 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.02702 135.8
[M+Na]+ 204.00896 147.9
[M-H]- 180.01246 139.7
[M+NH4]+ 199.05356 159.8
[M+K]+ 219.98290 145.3
[M+H-H2O]+ 164.01700 131.7
[M+HCOO]- 226.01794 155.4
[M+CH3COO]- 240.03359 176.0
[M+Na-2H]- 201.99441 137.5
[M]+ 181.01919 140.9
[M]- 181.02029 140.9
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

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