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

53
Patents

181.01974 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.027016 136.2
[M+Na]+ 204.008958 147.8
[M-H]- 180.012464 138.6
[M+NH4]+ 199.053563 159.4
[M+K]+ 219.982898 144.3
[M+H-H2O]+ 164.017000 132.2
[M+HCOO]- 226.017941 154.2
[M+CH3COO]- 240.033591 173.5
[M+Na-2H]- 201.994406 137.5
[M]+ 181.01919142 139.4
[M]- 181.02028858 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