CID 369731

Nsc641826

Structural Information

Molecular Formula
C25H16N2O7
SMILES
C1OC2=C(O1)C=C(C=C2)C3=C(OC(=C3[N+](=O)[O-])C=NC4=CC=CC=C4)C5=CC6=C(C=C5)OCO6
InChI
InChI=1S/C25H16N2O7/c28-27(29)24-22(12-26-17-4-2-1-3-5-17)34-25(16-7-9-19-21(11-16)33-14-31-19)23(24)15-6-8-18-20(10-15)32-13-30-18/h1-12H,13-14H2
InChIKey
ORUOUIJHFYPWFD-UHFFFAOYSA-N
Compound name
1-[4,5-bis(1,3-benzodioxol-5-yl)-3-nitrofuran-2-yl]-N-phenylmethanimine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.09576 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.10304 203.4
[M+Na]+ 479.08498 208.8
[M-H]- 455.08848 222.7
[M+NH4]+ 474.12958 210.7
[M+K]+ 495.05892 206.6
[M+H-H2O]+ 439.09302 202.9
[M+HCOO]- 501.09396 223.8
[M+CH3COO]- 515.10961 229.9
[M+Na-2H]- 477.07043 207.1
[M]+ 456.09521 208.7
[M]- 456.09631 208.7
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.