CID 2275754

Zinc05007751

Structural Information

Molecular Formula
C18H12N2O3
SMILES
CC\1=C(C(=O)NC(=O)/C1=C\C2=CC=C(O2)C3=CC=CC=C3)C#N
InChI
InChI=1S/C18H12N2O3/c1-11-14(17(21)20-18(22)15(11)10-19)9-13-7-8-16(23-13)12-5-3-2-4-6-12/h2-9H,1H3,(H,20,21,22)/b14-9-
InChIKey
SNLNUUWCOAPJED-ZROIWOOFSA-N
Compound name
(5Z)-4-methyl-2,6-dioxo-5-[(5-phenylfuran-2-yl)methylidene]pyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

12
Patents

304.08478 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.092056 173.3
[M+Na]+ 327.073998 184.7
[M-H]- 303.077504 179.5
[M+NH4]+ 322.118603 185.1
[M+K]+ 343.047938 177.4
[M+H-H2O]+ 287.082040 158.5
[M+HCOO]- 349.082981 189.4
[M+CH3COO]- 363.098631 183.1
[M+Na-2H]- 325.059446 173.1
[M]+ 304.08423142 167.0
[M]- 304.08532858 167.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe