CID 13696436

1,2,3,4,5-pentafluoro-6-(heptafluoropropyl)benzene

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

7
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 159.4
[M+Na]+ 358.97005 173.0
[M-H]- 334.97355 150.1
[M+NH4]+ 354.01465 173.2
[M+K]+ 374.94399 167.5
[M+H-H2O]+ 318.97809 145.3
[M+HCOO]- 380.97903 165.9
[M+CH3COO]- 394.99468 212.8
[M+Na-2H]- 356.95550 158.8
[M]+ 335.98028 143.3
[M]- 335.98138 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