CID 6444958

31432-65-2

Structural Information

Molecular Formula
C18H12N2O5
SMILES
C1=CC=C2C(=C1)C(=CC(=N2)/C=C/C=C/C3=CC=C(O3)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C18H12N2O5/c21-18(22)15-11-12(19-16-8-4-3-7-14(15)16)5-1-2-6-13-9-10-17(25-13)20(23)24/h1-11H,(H,21,22)/b5-1+,6-2+
InChIKey
UUMZAIXYAMIKRH-IJIVKGSJSA-N
Compound name
2-[(1E,3E)-4-(5-nitrofuran-2-yl)buta-1,3-dienyl]quinoline-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.07462 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.08190 176.6
[M+Na]+ 359.06384 184.1
[M-H]- 335.06734 183.0
[M+NH4]+ 354.10844 188.4
[M+K]+ 375.03778 175.6
[M+H-H2O]+ 319.07188 172.8
[M+HCOO]- 381.07282 198.8
[M+CH3COO]- 395.08847 199.6
[M+Na-2H]- 357.04929 182.7
[M]+ 336.07407 178.2
[M]- 336.07517 178.2
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.