CID 390448

Nsc687802

Structural Information

Molecular Formula
C20H16N2O4
SMILES
CC(=O)N1C(CC(=N1)C2=C(C3=CC=CC=C3C=C2)O)C(=O)C4=CC=CO4
InChI
InChI=1S/C20H16N2O4/c1-12(23)22-17(20(25)18-7-4-10-26-18)11-16(21-22)15-9-8-13-5-2-3-6-14(13)19(15)24/h2-10,17,24H,11H2,1H3
InChIKey
SUZLJZVQFUEUQR-UHFFFAOYSA-N
Compound name
1-[3-(furan-2-carbonyl)-5-(1-hydroxynaphthalen-2-yl)-3,4-dihydropyrazol-2-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.111 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.118276 179.8
[M+Na]+ 371.100218 188.8
[M-H]- 347.103724 188.8
[M+NH4]+ 366.144823 192.5
[M+K]+ 387.074158 185.2
[M+H-H2O]+ 331.108260 171.7
[M+HCOO]- 393.109201 198.8
[M+CH3COO]- 407.124851 191.1
[M+Na-2H]- 369.085666 179.3
[M]+ 348.11045142 183.2
[M]- 348.11154858 183.2
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.