CID 9588482

Brn 5665262

Structural Information

Molecular Formula
C21H18BrN5O5
SMILES
CC\1=NNC(=O)/C1=C\C2=CC=C(C=C2)OCC(=O)N/N=C(\C)/C3=CC(=C(C=C3)Br)[N+](=O)[O-]
InChI
InChI=1S/C21H18BrN5O5/c1-12(15-5-8-18(22)19(10-15)27(30)31)23-25-20(28)11-32-16-6-3-14(4-7-16)9-17-13(2)24-26-21(17)29/h3-10H,11H2,1-2H3,(H,25,28)(H,26,29)/b17-9-,23-12+
InChIKey
LQMFVLCHBYZDRK-HRWCDONUSA-N
Compound name
N-[(E)-1-(4-bromo-3-nitrophenyl)ethylideneamino]-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

499.04913 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.05641 205.7
[M+Na]+ 522.03835 211.5
[M-H]- 498.04185 215.1
[M+NH4]+ 517.08295 213.4
[M+K]+ 538.01229 195.1
[M+H-H2O]+ 482.04639 204.4
[M+HCOO]- 544.04733 225.0
[M+CH3COO]- 558.06298 231.0
[M+Na-2H]- 520.02380 208.0
[M]+ 499.04858 222.4
[M]- 499.04968 222.4
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.