CID 68915624

4-(2,2,2-trifluoroethyl)-4h-thieno[3,2-b]pyrrole-5-carboxylic acid

Structural Information

Molecular Formula
C9H6F3NO2S
SMILES
C1=CSC2=C1N(C(=C2)C(=O)O)CC(F)(F)F
InChI
InChI=1S/C9H6F3NO2S/c10-9(11,12)4-13-5-1-2-16-7(5)3-6(13)8(14)15/h1-3H,4H2,(H,14,15)
InChIKey
HITCJGHIRRMKFC-UHFFFAOYSA-N
Compound name
4-(2,2,2-trifluoroethyl)thieno[3,2-b]pyrrole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

249.00714 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.01442 147.4
[M+Na]+ 271.99636 159.3
[M-H]- 247.99986 147.2
[M+NH4]+ 267.04096 168.5
[M+K]+ 287.97030 155.7
[M+H-H2O]+ 232.00440 140.8
[M+HCOO]- 294.00534 162.0
[M+CH3COO]- 308.02099 186.8
[M+Na-2H]- 269.98181 148.1
[M]+ 249.00659 149.0
[M]- 249.00769 149.0
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