CID 4282356

2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(pentafluoroethyl)-3,3-bis(trifluoromethyl)oxirane

Structural Information

Molecular Formula
C9F18O
SMILES
C1(C(O1)(C(F)(F)F)C(F)(F)F)(C(C(F)(F)F)(C(F)(F)F)F)C(C(F)(F)F)(F)F
InChI
InChI=1S/C9F18O/c10-1(5(13,14)15,6(16,17)18)2(4(11,12)9(25,26)27)3(28-2,7(19,20)21)8(22,23)24
InChIKey
OZQNQQRUDNMYNL-UHFFFAOYSA-N
Compound name
2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(1,1,2,2,2-pentafluoroethyl)-3,3-bis(trifluoromethyl)oxirane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

31
Patents

465.9662 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.97348 165.5
[M+Na]+ 488.95542 177.0
[M-H]- 464.95892 153.0
[M+NH4]+ 484.00002 171.2
[M+K]+ 504.92936 175.0
[M+H-H2O]+ 448.96346 151.1
[M+HCOO]- 510.96440 159.7
[M+CH3COO]- 524.98005 230.1
[M+Na-2H]- 486.94087 171.7
[M]+ 465.96565 143.3
[M]- 465.96675 143.3
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