CID 5467421

Nsc652182

Structural Information

Molecular Formula
C21H20N2O6
SMILES
CC\1=NN(C(=O)/C1=C/C2=CC(=C(C(=C2)OC)OC)OC)C(=O)C3=CC=CC=C3O
InChI
InChI=1S/C21H20N2O6/c1-12-15(9-13-10-17(27-2)19(29-4)18(11-13)28-3)21(26)23(22-12)20(25)14-7-5-6-8-16(14)24/h5-11,24H,1-4H3/b15-9+
InChIKey
DTBDBKHBMOFRPV-OQLLNIDSSA-N
Compound name
(4E)-2-(2-hydroxybenzoyl)-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

396.13214 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.13942 191.5
[M+Na]+ 419.12136 200.5
[M-H]- 395.12486 198.7
[M+NH4]+ 414.16596 201.3
[M+K]+ 435.09530 196.7
[M+H-H2O]+ 379.12940 182.0
[M+HCOO]- 441.13034 210.5
[M+CH3COO]- 455.14599 220.6
[M+Na-2H]- 417.10681 188.6
[M]+ 396.13159 197.3
[M]- 396.13269 197.3
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

No patent data available for this compound.