CID 12294035

Phenol, 4-(heptafluoropropyl)-2-nitro-

Structural Information

Molecular Formula
C9H4F7NO3
SMILES
C1=CC(=C(C=C1C(C(C(F)(F)F)(F)F)(F)F)[N+](=O)[O-])O
InChI
InChI=1S/C9H4F7NO3/c10-7(11,8(12,13)9(14,15)16)4-1-2-6(18)5(3-4)17(19)20/h1-3,18H
InChIKey
LMVJJFCXLDHFRV-UHFFFAOYSA-N
Compound name
4-(1,1,2,2,3,3,3-heptafluoropropyl)-2-nitrophenol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

307.00793 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.01521 150.5
[M+Na]+ 329.99715 159.8
[M-H]- 306.00065 144.9
[M+NH4]+ 325.04175 164.0
[M+K]+ 345.97109 152.4
[M+H-H2O]+ 290.00519 144.9
[M+HCOO]- 352.00613 162.9
[M+CH3COO]- 366.02178 194.6
[M+Na-2H]- 327.98260 157.9
[M]+ 307.00738 139.2
[M]- 307.00848 139.2
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