CID 45054763

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

Structural Information

Molecular Formula
C21H14BrN3O5
SMILES
C1=CC=C(C(=C1)C(=O)OC2=CC=C(C=C2)/C=N/NC(=O)C3=CC=C(C=C3)[N+](=O)[O-])Br
InChI
InChI=1S/C21H14BrN3O5/c22-19-4-2-1-3-18(19)21(27)30-17-11-5-14(6-12-17)13-23-24-20(26)15-7-9-16(10-8-15)25(28)29/h1-13H,(H,24,26)/b23-13+
InChIKey
JPOLXPFSXUZCLD-YDZHTSKRSA-N
Compound name
[4-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

467.0117 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.01898 199.3
[M+Na]+ 490.00092 204.8
[M-H]- 466.00442 211.3
[M+NH4]+ 485.04552 209.1
[M+K]+ 505.97486 189.8
[M+H-H2O]+ 450.00896 197.9
[M+HCOO]- 512.00990 222.4
[M+CH3COO]- 526.02555 226.7
[M+Na-2H]- 487.98637 204.7
[M]+ 467.01115 217.3
[M]- 467.01225 217.3
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.