CID 15395657

Dtxsid80896342

Structural Information

Molecular Formula
C9F12
SMILES
C1(=C(C(=C(C(=C1F)F)F)F)F)C(C(F)(F)F)(C(F)(F)F)F
InChI
InChI=1S/C9F12/c10-2-1(3(11)5(13)6(14)4(2)12)7(15,8(16,17)18)9(19,20)21
InChIKey
MESQHETYOOSPOO-UHFFFAOYSA-N
Compound name
1,2,3,4,5-pentafluoro-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

23
Patents

335.98083 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.98811 159.5
[M+Na]+ 358.97005 173.2
[M-H]- 334.97355 150.2
[M+NH4]+ 354.01465 173.5
[M+K]+ 374.94399 167.7
[M+H-H2O]+ 318.97809 145.5
[M+HCOO]- 380.97903 166.0
[M+CH3COO]- 394.99468 212.2
[M+Na-2H]- 356.95550 158.9
[M]+ 335.98028 143.4
[M]- 335.98138 143.4
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