CID 1904335

Hexyl 2,7-dinitro-9-oxo-9h-fluorene-4-carboxylate

Structural Information

Molecular Formula
C20H18N2O7
SMILES
CCCCCCOC(=O)C1=CC(=CC2=C1C3=C(C2=O)C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C20H18N2O7/c1-2-3-4-5-8-29-20(24)17-11-13(22(27)28)10-16-18(17)14-7-6-12(21(25)26)9-15(14)19(16)23/h6-7,9-11H,2-5,8H2,1H3
InChIKey
ZLXDCLKHQHPCEZ-UHFFFAOYSA-N
Compound name
hexyl 2,7-dinitro-9-oxofluorene-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.1114 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.118676 195.6
[M+Na]+ 421.100618 199.9
[M-H]- 397.104124 200.5
[M+NH4]+ 416.145223 207.7
[M+K]+ 437.074558 188.5
[M+H-H2O]+ 381.108660 196.8
[M+HCOO]- 443.109601 216.9
[M+CH3COO]- 457.125251 212.7
[M+Na-2H]- 419.086066 200.6
[M]+ 398.11085142 197.7
[M]- 398.11194858 197.7
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.