CID 8027613

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

Structural Information

Molecular Formula
C8H7NO2S
SMILES
CC1=CC2=C(S1)C=C(N2)C(=O)O
InChI
InChI=1S/C8H7NO2S/c1-4-2-5-7(12-4)3-6(9-5)8(10)11/h2-3,9H,1H3,(H,10,11)
InChIKey
HNROXXPBCUVOKZ-UHFFFAOYSA-N
Compound name
2-methyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

56
Patents

181.01974 Da
Monoisotopic Mass

2.1
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

literature stripe

Patent stripe

patents stripe