CID 22556510

2-bromo-6h-thieno[2,3-b]pyrrole-5-carboxylic acid

Structural Information

Molecular Formula
C7H4BrNO2S
SMILES
C1=C(NC2=C1C=C(S2)Br)C(=O)O
InChI
InChI=1S/C7H4BrNO2S/c8-5-2-3-1-4(7(10)11)9-6(3)12-5/h1-2,9H,(H,10,11)
InChIKey
XAFRVVYPVBHBMA-UHFFFAOYSA-N
Compound name
2-bromo-6H-thieno[2,3-b]pyrrole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
Patents

244.91461 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.92189 138.8
[M+Na]+ 267.90383 154.2
[M-H]- 243.90733 144.2
[M+NH4]+ 262.94843 163.0
[M+K]+ 283.87777 142.5
[M+H-H2O]+ 227.91187 140.9
[M+HCOO]- 289.91281 155.3
[M+CH3COO]- 303.92846 154.9
[M+Na-2H]- 265.88928 142.5
[M]+ 244.91406 160.0
[M]- 244.91516 160.0
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