CID 57915

100482-55-1

Structural Information

Molecular Formula
C9H6F6OS
SMILES
C1=CSC(=C1)C(C=C(C(F)(F)F)C(F)(F)F)O
InChI
InChI=1S/C9H6F6OS/c10-8(11,12)7(9(13,14)15)4-5(16)6-2-1-3-17-6/h1-5,16H
InChIKey
DTHGYDUZALFGDB-UHFFFAOYSA-N
Compound name
4,4,4-trifluoro-1-thiophen-2-yl-3-(trifluoromethyl)but-2-en-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.00436 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.01164 150.2
[M+Na]+ 298.99358 158.1
[M-H]- 274.99708 144.9
[M+NH4]+ 294.03818 167.5
[M+K]+ 314.96752 154.0
[M+H-H2O]+ 259.00162 140.5
[M+HCOO]- 321.00256 157.7
[M+CH3COO]- 335.01821 191.0
[M+Na-2H]- 296.97903 148.5
[M]+ 276.00381 142.2
[M]- 276.00491 142.2
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

No patent data available for this compound.