CID 11716238

1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-nitrobenzene

Structural Information

Molecular Formula
C9H4F7NO2
SMILES
C1=CC(=CC=C1C(C(F)(F)F)(C(F)(F)F)F)[N+](=O)[O-]
InChI
InChI=1S/C9H4F7NO2/c10-7(8(11,12)13,9(14,15)16)5-1-3-6(4-2-5)17(18)19/h1-4H
InChIKey
ZNSFRNFHEGRVFR-UHFFFAOYSA-N
Compound name
1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

7
Patents

291.01303 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.02031 148.4
[M+Na]+ 314.00225 157.5
[M-H]- 290.00575 143.9
[M+NH4]+ 309.04685 163.1
[M+K]+ 329.97619 150.4
[M+H-H2O]+ 274.01029 142.4
[M+HCOO]- 336.01123 162.1
[M+CH3COO]- 350.02688 193.6
[M+Na-2H]- 311.98770 156.4
[M]+ 291.01248 137.1
[M]- 291.01358 137.1
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