CID 3073978

154185-81-6

Structural Information

Molecular Formula
C27H22N2O5
SMILES
COC1=CC=C(C=C1)C2CC(=NN2C=O)C3=CC4=C(C=C3)OC(=CC4=O)C5=CC=C(C=C5)OC
InChI
InChI=1S/C27H22N2O5/c1-32-20-8-3-17(4-9-20)24-14-23(28-29(24)16-30)19-7-12-26-22(13-19)25(31)15-27(34-26)18-5-10-21(33-2)11-6-18/h3-13,15-16,24H,14H2,1-2H3
InChIKey
OCAVYPPXROFTIB-UHFFFAOYSA-N
Compound name
3-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)-4-oxochromen-6-yl]-3,4-dihydropyrazole-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.15286 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.16014 211.4
[M+Na]+ 477.14208 220.8
[M-H]- 453.14558 223.9
[M+NH4]+ 472.18668 218.1
[M+K]+ 493.11602 215.9
[M+H-H2O]+ 437.15012 199.0
[M+HCOO]- 499.15106 229.8
[M+CH3COO]- 513.16671 220.8
[M+Na-2H]- 475.12753 211.2
[M]+ 454.15231 217.0
[M]- 454.15341 217.0
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.