CID 2775067

Dtxsid50397558

Structural Information

Molecular Formula
C6HF9O2
SMILES
C(=C(/C(C(F)(F)F)(C(F)(F)F)F)\F)(\C(=O)O)/F
InChI
InChI=1S/C6HF9O2/c7-1(3(16)17)2(8)4(9,5(10,11)12)6(13,14)15/h(H,16,17)/b2-1+
InChIKey
TWDHAMRDYDLSPH-OWOJBTEDSA-N
Compound name
(E)-2,3,4,5,5,5-hexafluoro-4-(trifluoromethyl)pent-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

7
Patents

275.98328 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.990556 143.1
[M+Na]+ 298.972498 151.7
[M-H]- 274.976004 131.4
[M+NH4]+ 294.017103 157.8
[M+K]+ 314.946438 149.3
[M+H-H2O]+ 258.980540 132.6
[M+HCOO]- 320.981481 149.2
[M+CH3COO]- 334.997131 194.5
[M+Na-2H]- 296.957946 143.5
[M]+ 275.98273142 128.0
[M]- 275.98382858 128.0
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