CID 9555889

Nsc647257

Structural Information

Molecular Formula
C25H17N3O7
SMILES
C1OC2=C(O1)C=C(C=C2)C3=C(OC(=C3[N+](=O)[O-])/C=N/NC4=CC=CC=C4)C5=CC6=C(C=C5)OCO6
InChI
InChI=1S/C25H17N3O7/c29-28(30)24-22(12-26-27-17-4-2-1-3-5-17)35-25(16-7-9-19-21(11-16)34-14-32-19)23(24)15-6-8-18-20(10-15)33-13-31-18/h1-12,27H,13-14H2/b26-12+
InChIKey
KGUAPQNIHXQLAW-RPPGKUMJSA-N
Compound name
N-[(E)-[4,5-bis(1,3-benzodioxol-5-yl)-3-nitrofuran-2-yl]methylideneamino]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

471.10666 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.11394 205.2
[M+Na]+ 494.09588 209.5
[M-H]- 470.09938 224.3
[M+NH4]+ 489.14048 211.5
[M+K]+ 510.06982 207.4
[M+H-H2O]+ 454.10392 204.2
[M+HCOO]- 516.10486 226.5
[M+CH3COO]- 530.12051 234.8
[M+Na-2H]- 492.08133 210.1
[M]+ 471.10611 210.0
[M]- 471.10721 210.0
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.