CID 22556504

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

Structural Information

Molecular Formula
C8H7NO2S
SMILES
CC1=CSC2=C1NC(=C2)C(=O)O
InChI
InChI=1S/C8H7NO2S/c1-4-3-12-6-2-5(8(10)11)9-7(4)6/h2-3,9H,1H3,(H,10,11)
InChIKey
CNIVWXIXRNMAHJ-UHFFFAOYSA-N
Compound name
3-methyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

41
Patents

181.01974 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.02702 136.2
[M+Na]+ 204.00896 147.8
[M-H]- 180.01246 138.6
[M+NH4]+ 199.05356 159.4
[M+K]+ 219.98290 144.3
[M+H-H2O]+ 164.01700 132.2
[M+HCOO]- 226.01794 154.2
[M+CH3COO]- 240.03359 173.5
[M+Na-2H]- 201.99441 137.5
[M]+ 181.01919 139.4
[M]- 181.02029 139.4
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