CID 13418746

(heptafluoropropyl)benzene

Structural Information

Molecular Formula
C9H5F7
SMILES
C1=CC=C(C=C1)C(C(C(F)(F)F)(F)F)(F)F
InChI
InChI=1S/C9H5F7/c10-7(11,6-4-2-1-3-5-6)8(12,13)9(14,15)16/h1-5H
InChIKey
OZYMPEDHLCZKFH-UHFFFAOYSA-N
Compound name
1,1,2,2,3,3,3-heptafluoropropylbenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

138
Patents

246.02795 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.03523 143.7
[M+Na]+ 269.01717 152.8
[M-H]- 245.02067 138.7
[M+NH4]+ 264.06177 160.6
[M+K]+ 284.99111 149.2
[M+H-H2O]+ 229.02521 133.0
[M+HCOO]- 291.02615 155.8
[M+CH3COO]- 305.04180 192.3
[M+Na-2H]- 267.00262 149.6
[M]+ 246.02740 133.0
[M]- 246.02850 133.0
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