CID 5465675

101931-72-0

Structural Information

Molecular Formula
C12H10F6N4O5
SMILES
C/C(=N/NC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-])/CC(C(F)(F)F)(C(F)(F)F)O
InChI
InChI=1S/C12H10F6N4O5/c1-6(5-10(23,11(13,14)15)12(16,17)18)19-20-8-3-2-7(21(24)25)4-9(8)22(26)27/h2-4,20,23H,5H2,1H3/b19-6-
InChIKey
ROFRLYREHGHRDM-SWNXQHNESA-N
Compound name
(4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.05554 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.06282 197.3
[M+Na]+ 427.04476 207.6
[M-H]- 403.04826 207.4
[M+NH4]+ 422.08936 205.1
[M+K]+ 443.01870 204.2
[M+H-H2O]+ 387.05280 178.1
[M+HCOO]- 449.05374 214.5
[M+CH3COO]- 463.06939 211.7
[M+Na-2H]- 425.03021 191.7
[M]+ 404.05499 184.8
[M]- 404.05609 184.8
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