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

9
Patents

249.00714 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.014416 147.4
[M+Na]+ 271.996358 159.3
[M-H]- 247.999864 147.2
[M+NH4]+ 267.040963 168.5
[M+K]+ 287.970298 155.7
[M+H-H2O]+ 232.004400 140.8
[M+HCOO]- 294.005341 162.0
[M+CH3COO]- 308.020991 186.8
[M+Na-2H]- 269.981806 148.1
[M]+ 249.00659142 149.0
[M]- 249.00768858 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