CID 70894

(2,4,7-trinitrofluoren-9-ylidene)malonitrile

Structural Information

Molecular Formula
C16H5N5O6
SMILES
C1=CC2=C(C=C1[N+](=O)[O-])C(=C(C#N)C#N)C3=C2C(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C16H5N5O6/c17-6-8(7-18)15-12-3-9(19(22)23)1-2-11(12)16-13(15)4-10(20(24)25)5-14(16)21(26)27/h1-5H
InChIKey
POJAQDYLPYBBPG-UHFFFAOYSA-N
Compound name
2-(2,4,7-trinitrofluoren-9-ylidene)propanedinitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

541
Patents

363.024 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.03128 211.2
[M+Na]+ 386.01322 217.7
[M-H]- 362.01672 213.1
[M+NH4]+ 381.05782 217.7
[M+K]+ 401.98716 203.2
[M+H-H2O]+ 346.02126 203.5
[M+HCOO]- 408.02220 220.9
[M+CH3COO]- 422.03785 226.2
[M+Na-2H]- 383.99867 211.3
[M]+ 363.02345 199.6
[M]- 363.02455 199.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe