CID 138396400

Dtxsid20896407

Structural Information

Molecular Formula
C12F17NO2
SMILES
C1(=C(C(=C(C(=C1F)C(C(F)(F)F)(C(F)(F)F)F)F)F)[N+](=O)[O-])C(C(F)(F)F)(C(F)(F)F)F
InChI
InChI=1S/C12F17NO2/c13-3-1(7(16,9(18,19)20)10(21,22)23)4(14)5(15)6(30(31)32)2(3)8(17,11(24,25)26)12(27,28)29
InChIKey
PVICYOGEJBAIKN-UHFFFAOYSA-N
Compound name
1,2,4-trifluoro-3,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

512.96576 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.97304 179.8
[M+Na]+ 535.95498 187.2
[M-H]- 511.95848 187.1
[M+NH4]+ 530.99958 189.3
[M+K]+ 551.92892 192.8
[M+H-H2O]+ 495.96302 180.5
[M+HCOO]- 557.96396 203.5
[M+CH3COO]- 571.97961 234.9
[M+Na-2H]- 533.94043 178.0
[M]+ 512.96521 171.7
[M]- 512.96631 171.7
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

No patent data available for this compound.