CID 45055302

4-bromo-2-(2-((4-nitrophenoxy)acetyl)carbohydrazonoyl)phenyl 2-chlorobenzoate

Structural Information

Molecular Formula
C22H15BrClN3O6
SMILES
C1=CC=C(C(=C1)C(=O)OC2=C(C=C(C=C2)Br)/C=N/NC(=O)COC3=CC=C(C=C3)[N+](=O)[O-])Cl
InChI
InChI=1S/C22H15BrClN3O6/c23-15-5-10-20(33-22(29)18-3-1-2-4-19(18)24)14(11-15)12-25-26-21(28)13-32-17-8-6-16(7-9-17)27(30)31/h1-12H,13H2,(H,26,28)/b25-12+
InChIKey
BNPCMAFSJJCXCZ-BRJLIKDPSA-N
Compound name
[4-bromo-2-[(E)-[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

530.9833 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.99058 212.3
[M+Na]+ 553.97252 218.5
[M-H]- 529.97602 224.2
[M+NH4]+ 549.01712 220.6
[M+K]+ 569.94646 202.9
[M+H-H2O]+ 513.98056 211.4
[M+HCOO]- 575.98150 230.9
[M+CH3COO]- 589.99715 235.7
[M+Na-2H]- 551.95797 216.4
[M]+ 530.98275 234.6
[M]- 530.98385 234.6
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.