CID 1904335

Hexyl 2,7-dinitro-9-oxofluorene-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]+ 399.11868 195.6
[M+Na]+ 421.10062 199.9
[M-H]- 397.10412 200.5
[M+NH4]+ 416.14522 207.7
[M+K]+ 437.07456 188.5
[M+H-H2O]+ 381.10866 196.8
[M+HCOO]- 443.10960 216.9
[M+CH3COO]- 457.12525 212.7
[M+Na-2H]- 419.08607 200.6
[M]+ 398.11085 197.7
[M]- 398.11195 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.