CID 9669041

3-(2-(4-bromobenzoyl)carbohydrazonoyl)phenyl 4-chlorobenzoate

Structural Information

Molecular Formula
C21H14BrClN2O3
SMILES
C1=CC(=CC(=C1)OC(=O)C2=CC=C(C=C2)Cl)/C=N/NC(=O)C3=CC=C(C=C3)Br
InChI
InChI=1S/C21H14BrClN2O3/c22-17-8-4-15(5-9-17)20(26)25-24-13-14-2-1-3-19(12-14)28-21(27)16-6-10-18(23)11-7-16/h1-13H,(H,25,26)/b24-13+
InChIKey
OTWKVTJOCLMWPD-ZMOGYAJESA-N
Compound name
[3-[(E)-[(4-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

455.98764 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.99492 196.0
[M+Na]+ 478.97686 205.3
[M-H]- 454.98036 208.5
[M+NH4]+ 474.02146 208.8
[M+K]+ 494.95080 191.9
[M+H-H2O]+ 438.98490 192.5
[M+HCOO]- 500.98584 214.6
[M+CH3COO]- 515.00149 229.0
[M+Na-2H]- 476.96231 199.8
[M]+ 455.98709 217.6
[M]- 455.98819 217.6
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.