CID 17897697

130841-23-5

Structural Information

Molecular Formula
C9H3Cl2F6NO3
SMILES
C1=C(C(=CC(=C1Cl)OC(C(C(F)(F)F)F)(F)F)Cl)[N+](=O)[O-]
InChI
InChI=1S/C9H3Cl2F6NO3/c10-3-2-6(4(11)1-5(3)18(19)20)21-9(16,17)7(12)8(13,14)15/h1-2,7H
InChIKey
WDTRKHSHZIJORU-UHFFFAOYSA-N
Compound name
1,4-dichloro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

12
Patents

356.93942 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.94670 156.9
[M+Na]+ 379.92864 167.1
[M-H]- 355.93214 152.9
[M+NH4]+ 374.97324 170.5
[M+K]+ 395.90258 158.1
[M+H-H2O]+ 339.93668 153.4
[M+HCOO]- 401.93762 163.2
[M+CH3COO]- 415.95327 203.8
[M+Na-2H]- 377.91409 161.0
[M]+ 356.93887 152.9
[M]- 356.93997 152.9
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