CID 328869

3-heptene-2,6-diol,1,1,1,7,7,7-hexafluoro-2,6-bis(trifluoromethyl)-, (3e)-

Structural Information

Molecular Formula
C9H6F12O2
SMILES
C(C=CC(C(F)(F)F)(C(F)(F)F)O)C(C(F)(F)F)(C(F)(F)F)O
InChI
InChI=1S/C9H6F12O2/c10-6(11,12)4(22,7(13,14)15)2-1-3-5(23,8(16,17)18)9(19,20)21/h1-2,22-23H,3H2
InChIKey
VAKDPITXIDWRMQ-UHFFFAOYSA-N
Compound name
1,1,1,7,7,7-hexafluoro-2,6-bis(trifluoromethyl)hept-3-ene-2,6-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

374.0176 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.02488 169.9
[M+Na]+ 397.00682 178.4
[M-H]- 373.01032 154.3
[M+NH4]+ 392.05142 151.2
[M+K]+ 412.98076 174.4
[M+H-H2O]+ 357.01486 157.9
[M+HCOO]- 419.01580 167.9
[M+CH3COO]- 433.03145 208.9
[M+Na-2H]- 394.99227 173.2
[M]+ 374.01705 149.9
[M]- 374.01815 149.9
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