CID 135420589

6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-3,4,5-octanetrione 4-(4-nitrophenyl)hydrazone

Structural Information

Molecular Formula
C16H14F7N3O4
SMILES
CC(C)(C)C(=C(C(=O)C(C(C(F)(F)F)(F)F)(F)F)N=NC1=CC=C(C=C1)[N+](=O)[O-])O
InChI
InChI=1S/C16H14F7N3O4/c1-13(2,3)11(27)10(12(28)14(17,18)15(19,20)16(21,22)23)25-24-8-4-6-9(7-5-8)26(29)30/h4-7,27H,1-3H3
InChIKey
GVDDZSXXNVZREC-UHFFFAOYSA-N
Compound name
1,1,1,2,2,3,3-heptafluoro-6-hydroxy-7,7-dimethyl-5-[(4-nitrophenyl)diazenyl]oct-5-en-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

445.08725 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.09453 185.2
[M+Na]+ 468.07647 198.9
[M-H]- 444.07997 198.1
[M+NH4]+ 463.12107 198.3
[M+K]+ 484.05041 196.7
[M+H-H2O]+ 428.08451 175.8
[M+HCOO]- 490.08545 202.1
[M+CH3COO]- 504.10110 227.7
[M+Na-2H]- 466.06192 188.7
[M]+ 445.08670 178.4
[M]- 445.08780 178.4
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