CID 135754402

Brn 5649941

Structural Information

Molecular Formula
C21H20N4O5
SMILES
CC\1=NNC(=O)/C1=C\C2=CC=C(C=C2)OCC(=O)N/N=C/C3=CC(=C(C=C3)O)OC
InChI
InChI=1S/C21H20N4O5/c1-13-17(21(28)25-23-13)9-14-3-6-16(7-4-14)30-12-20(27)24-22-11-15-5-8-18(26)19(10-15)29-2/h3-11,26H,12H2,1-2H3,(H,24,27)(H,25,28)/b17-9-,22-11+
InChIKey
DKHRPLJIWURXGO-ZDTOTAILSA-N
Compound name
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[4-[(Z)-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)methyl]phenoxy]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.14337 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.15065 195.1
[M+Na]+ 431.13259 201.0
[M-H]- 407.13609 201.6
[M+NH4]+ 426.17719 203.2
[M+K]+ 447.10653 195.9
[M+H-H2O]+ 391.14063 184.6
[M+HCOO]- 453.14157 216.3
[M+CH3COO]- 467.15722 225.1
[M+Na-2H]- 429.11804 194.9
[M]+ 408.14282 196.5
[M]- 408.14392 196.5
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.