CID 9588476

Brn 5671819

Structural Information

Molecular Formula
C22H21N5O7
SMILES
CC\1=NNC(=O)/C1=C\C2=CC=C(C=C2)OCC(=O)N/N=C/C3=CC(=C(C=C3[N+](=O)[O-])OC)OC
InChI
InChI=1S/C22H21N5O7/c1-13-17(22(29)26-24-13)8-14-4-6-16(7-5-14)34-12-21(28)25-23-11-15-9-19(32-2)20(33-3)10-18(15)27(30)31/h4-11H,12H2,1-3H3,(H,25,28)(H,26,29)/b17-8-,23-11+
InChIKey
UGVMBINGAZONFV-IRWVDLSNSA-N
Compound name
N-[(E)-(4,5-dimethoxy-2-nitrophenyl)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

467.1441 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.15138 207.0
[M+Na]+ 490.13332 210.7
[M-H]- 466.13682 214.8
[M+NH4]+ 485.17792 212.0
[M+K]+ 506.10726 202.9
[M+H-H2O]+ 450.14136 200.1
[M+HCOO]- 512.14230 229.8
[M+CH3COO]- 526.15795 232.1
[M+Na-2H]- 488.11877 209.3
[M]+ 467.14355 208.7
[M]- 467.14465 208.7
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.