CID 9609538

2-methoxy-4-(2-(4-nitrobenzoyl)carbohydrazonoyl)phenyl 3-bromobenzoate

Structural Information

Molecular Formula
C22H16BrN3O6
SMILES
COC1=C(C=CC(=C1)/C=N/NC(=O)C2=CC=C(C=C2)[N+](=O)[O-])OC(=O)C3=CC(=CC=C3)Br
InChI
InChI=1S/C22H16BrN3O6/c1-31-20-11-14(5-10-19(20)32-22(28)16-3-2-4-17(23)12-16)13-24-25-21(27)15-6-8-18(9-7-15)26(29)30/h2-13H,1H3,(H,25,27)/b24-13+
InChIKey
LIYVABQLEUEWSF-ZMOGYAJESA-N
Compound name
[2-methoxy-4-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

497.02225 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 498.02953 206.0
[M+Na]+ 520.01147 211.4
[M-H]- 496.01497 218.1
[M+NH4]+ 515.05607 214.7
[M+K]+ 535.98541 197.1
[M+H-H2O]+ 480.01951 204.1
[M+HCOO]- 542.02045 228.8
[M+CH3COO]- 556.03610 232.6
[M+Na-2H]- 517.99692 210.5
[M]+ 497.02170 225.8
[M]- 497.02280 225.8
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.