CID 23233442

1-nitro-3-(nonafluorobutyl)benzene

Structural Information

Molecular Formula
C10H4F9NO2
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C10H4F9NO2/c11-7(12,5-2-1-3-6(4-5)20(21)22)8(13,14)9(15,16)10(17,18)19/h1-4H
InChIKey
XSVUTHPDIIPLTQ-UHFFFAOYSA-N
Compound name
1-nitro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)benzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

341.00983 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.01711 157.6
[M+Na]+ 363.99905 166.7
[M-H]- 340.00255 150.8
[M+NH4]+ 359.04365 170.0
[M+K]+ 379.97299 159.1
[M+H-H2O]+ 324.00709 150.1
[M+HCOO]- 386.00803 167.2
[M+CH3COO]- 400.02368 203.7
[M+Na-2H]- 361.98450 165.4
[M]+ 341.00928 143.4
[M]- 341.01038 143.4
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