CID 6445032

19105-42-1

Structural Information

Molecular Formula
C17H12N2O3
SMILES
C1=CC=C2C(=C1)C=CC(=N2)/C=C/C=C/C3=CC=C(O3)[N+](=O)[O-]
InChI
InChI=1S/C17H12N2O3/c20-19(21)17-12-11-15(22-17)7-3-2-6-14-10-9-13-5-1-4-8-16(13)18-14/h1-12H/b6-2+,7-3+
InChIKey
NUPPLLNRGWABIA-YPCIICBESA-N
Compound name
2-[(1E,3E)-4-(5-nitrofuran-2-yl)buta-1,3-dienyl]quinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.08478 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.09206 167.1
[M+Na]+ 315.07400 175.3
[M-H]- 291.07750 174.5
[M+NH4]+ 310.11860 181.6
[M+K]+ 331.04794 166.5
[M+H-H2O]+ 275.08204 163.2
[M+HCOO]- 337.08298 191.7
[M+CH3COO]- 351.09863 193.9
[M+Na-2H]- 313.05945 175.3
[M]+ 292.08423 168.4
[M]- 292.08533 168.4
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.