CID 5323794

C24h12euf9o6s3

Structural Information

Molecular Formula
C8H5F3O2S
SMILES
C1=CSC(=C1)/C(=C/C(=O)C(F)(F)F)/O
InChI
InChI=1S/C8H5F3O2S/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h1-4,12H/b5-4-
InChIKey
NRUKQBVKKFFCSN-PLNGDYQASA-N
Compound name
(Z)-1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

137
Patents

221.99623 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.003506 142.0
[M+Na]+ 244.985448 150.1
[M-H]- 220.988954 140.7
[M+NH4]+ 240.030053 161.7
[M+K]+ 260.959388 146.8
[M+H-H2O]+ 204.993490 134.8
[M+HCOO]- 266.994431 155.0
[M+CH3COO]- 281.010081 180.7
[M+Na-2H]- 242.970896 141.5
[M]+ 221.99568142 138.9
[M]- 221.99677858 138.9
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