CID 9555941

Nsc659195

Structural Information

Molecular Formula
C11H8F6N4O5
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])N/N=C/CC(C(F)(F)F)(C(F)(F)F)O
InChI
InChI=1S/C11H8F6N4O5/c12-10(13,14)9(22,11(15,16)17)3-4-18-19-7-2-1-6(20(23)24)5-8(7)21(25)26/h1-2,4-5,19,22H,3H2/b18-4+
InChIKey
XZQOIJPSUCREFO-JJPRUIFNSA-N
Compound name
(4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

390.0399 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.04718 195.0
[M+Na]+ 413.02912 205.2
[M-H]- 389.03262 204.2
[M+NH4]+ 408.07372 201.5
[M+K]+ 429.00306 200.8
[M+H-H2O]+ 373.03716 175.5
[M+HCOO]- 435.03810 215.0
[M+CH3COO]- 449.05375 208.4
[M+Na-2H]- 411.01457 189.3
[M]+ 390.03935 182.6
[M]- 390.04045 182.6
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.