CID 136464

2-(trifluoroacetyl)thiophene

Structural Information

Molecular Formula
C6H3F3OS
SMILES
C1=CSC(=C1)C(=O)C(F)(F)F
InChI
InChI=1S/C6H3F3OS/c7-6(8,9)5(10)4-2-1-3-11-4/h1-3H
InChIKey
CZYKJGCKVBXLGF-UHFFFAOYSA-N
Compound name
2,2,2-trifluoro-1-thiophen-2-ylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

459
Patents

179.98567 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.99295 129.8
[M+Na]+ 202.97489 139.3
[M-H]- 178.97839 130.2
[M+NH4]+ 198.01949 152.0
[M+K]+ 218.94883 137.1
[M+H-H2O]+ 162.98293 122.7
[M+HCOO]- 224.98387 145.5
[M+CH3COO]- 238.99952 176.2
[M+Na-2H]- 200.96034 131.6
[M]+ 179.98512 127.7
[M]- 179.98622 127.7
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