CID 9588475

Brn 5654521

Structural Information

Molecular Formula
C22H22N4O5
SMILES
CC\1=NNC(=O)/C1=C\C2=CC=C(C=C2)OCC(=O)N/N=C/C3=CC(=C(C=C3)OC)OC
InChI
InChI=1S/C22H22N4O5/c1-14-18(22(28)26-24-14)10-15-4-7-17(8-5-15)31-13-21(27)25-23-12-16-6-9-19(29-2)20(11-16)30-3/h4-12H,13H2,1-3H3,(H,25,27)(H,26,28)/b18-10-,23-12+
InChIKey
CMRWRQQMANGUNC-QWMFIMKVSA-N
Compound name
N-[(E)-(3,4-dimethoxyphenyl)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

422.15903 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.16631 199.4
[M+Na]+ 445.14825 205.3
[M-H]- 421.15175 207.0
[M+NH4]+ 440.19285 207.5
[M+K]+ 461.12219 200.7
[M+H-H2O]+ 405.15629 188.3
[M+HCOO]- 467.15723 221.7
[M+CH3COO]- 481.17288 230.1
[M+Na-2H]- 443.13370 199.1
[M]+ 422.15848 202.9
[M]- 422.15958 202.9
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.