CID 9578683

Brn 1517873

Structural Information

Molecular Formula
C16H14FN5O6
SMILES
C/C(=N\NC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-])/CC(=O)OCC2=CC(=CN=C2)F
InChI
InChI=1S/C16H14FN5O6/c1-10(4-16(23)28-9-11-5-12(17)8-18-7-11)19-20-14-3-2-13(21(24)25)6-15(14)22(26)27/h2-3,5-8,20H,4,9H2,1H3/b19-10+
InChIKey
FBCQAFMWCRVPBJ-VXLYETTFSA-N
Compound name
(5-fluoropyridin-3-yl)methyl (3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

391.0928 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.10008 183.7
[M+Na]+ 414.08202 186.3
[M-H]- 390.08552 188.6
[M+NH4]+ 409.12662 190.7
[M+K]+ 430.05596 176.0
[M+H-H2O]+ 374.09006 181.2
[M+HCOO]- 436.09100 208.0
[M+CH3COO]- 450.10665 214.3
[M+Na-2H]- 412.06747 190.7
[M]+ 391.09225 180.9
[M]- 391.09335 180.9
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.