CID 5796105

Trans-2,3,4,5,6-pentafluoro-beta-nitrostyrene

Structural Information

Molecular Formula
C8H2F5NO2
SMILES
C(=C/[N+](=O)[O-])\C1=C(C(=C(C(=C1F)F)F)F)F
InChI
InChI=1S/C8H2F5NO2/c9-4-3(1-2-14(15)16)5(10)7(12)8(13)6(4)11/h1-2H/b2-1+
InChIKey
LBBACRWAXVCTNR-OWOJBTEDSA-N
Compound name
1,2,3,4,5-pentafluoro-6-[(E)-2-nitroethenyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

19
Patents

239.00056 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.00784 137.4
[M+Na]+ 261.98978 149.3
[M-H]- 237.99328 135.9
[M+NH4]+ 257.03438 155.1
[M+K]+ 277.96372 141.3
[M+H-H2O]+ 221.99782 132.7
[M+HCOO]- 283.99876 158.3
[M+CH3COO]- 298.01441 187.8
[M+Na-2H]- 259.97523 140.8
[M]+ 239.00001 131.2
[M]- 239.00111 131.2
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