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]+ 349.11828 179.8
[M+Na]+ 371.10022 188.8
[M-H]- 347.10372 188.8
[M+NH4]+ 366.14482 192.5
[M+K]+ 387.07416 185.2
[M+H-H2O]+ 331.10826 171.7
[M+HCOO]- 393.10920 198.8
[M+CH3COO]- 407.12485 191.1
[M+Na-2H]- 369.08567 179.3
[M]+ 348.11045 183.2
[M]- 348.11155 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.