CID 89853163

1-nitro-3-(undecafluoropentyl)benzene

Structural Information

Molecular Formula
C11H4F11NO2
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C11H4F11NO2/c12-7(13,5-2-1-3-6(4-5)23(24)25)8(14,15)9(16,17)10(18,19)11(20,21)22/h1-4H
InChIKey
UKBIKHOGARYBLY-UHFFFAOYSA-N
Compound name
1-nitro-3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)benzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

391.00665 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.01393 167.3
[M+Na]+ 413.99587 176.4
[M-H]- 389.99937 158.4
[M+NH4]+ 409.04047 177.5
[M+K]+ 429.96981 168.6
[M+H-H2O]+ 374.00391 158.4
[M+HCOO]- 436.00485 173.0
[M+CH3COO]- 450.02050 212.9
[M+Na-2H]- 411.98132 174.9
[M]+ 391.00610 149.9
[M]- 391.00720 149.9
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