CID 51060158

4-(2-(anilino(oxo)acetyl)carbohydrazonoyl)phenyl 4-bromobenzoate

Structural Information

Molecular Formula
C22H16BrN3O4
SMILES
C1=CC=C(C=C1)NC(=O)C(=O)N/N=C/C2=CC=C(C=C2)OC(=O)C3=CC=C(C=C3)Br
InChI
InChI=1S/C22H16BrN3O4/c23-17-10-8-16(9-11-17)22(29)30-19-12-6-15(7-13-19)14-24-26-21(28)20(27)25-18-4-2-1-3-5-18/h1-14H,(H,25,27)(H,26,28)/b24-14+
InChIKey
TWQZUWDUNFTPAP-ZVHZXABRSA-N
Compound name
[4-[(E)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

465.0324 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.03968 198.7
[M+Na]+ 488.02162 204.3
[M-H]- 464.02512 210.6
[M+NH4]+ 483.06622 209.1
[M+K]+ 503.99556 193.0
[M+H-H2O]+ 448.02966 193.2
[M+HCOO]- 510.03060 221.3
[M+CH3COO]- 524.04625 233.3
[M+Na-2H]- 486.00707 202.5
[M]+ 465.03185 216.8
[M]- 465.03295 216.8
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.