CID 51060404

2-methoxy-4-(2-(2-(2-nitrophenoxy)propanoyl)carbohydrazonoyl)phenyl 3-br-benzoate

Structural Information

Molecular Formula
C24H20BrN3O7
SMILES
CC(C(=O)N/N=C/C1=CC(=C(C=C1)OC(=O)C2=CC(=CC=C2)Br)OC)OC3=CC=CC=C3[N+](=O)[O-]
InChI
InChI=1S/C24H20BrN3O7/c1-15(34-20-9-4-3-8-19(20)28(31)32)23(29)27-26-14-16-10-11-21(22(12-16)33-2)35-24(30)17-6-5-7-18(25)13-17/h3-15H,1-2H3,(H,27,29)/b26-14+
InChIKey
AFXUOOKWVYVFLI-VULFUBBASA-N
Compound name
[2-methoxy-4-[(E)-[2-(2-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 3-bromobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

541.04846 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.05574 216.5
[M+Na]+ 564.03768 220.2
[M-H]- 540.04118 228.1
[M+NH4]+ 559.08228 223.1
[M+K]+ 580.01162 207.0
[M+H-H2O]+ 524.04572 214.0
[M+HCOO]- 586.04666 237.7
[M+CH3COO]- 600.06231 240.6
[M+Na-2H]- 562.02313 219.3
[M]+ 541.04791 237.4
[M]- 541.04901 237.4
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.