CID 9622987

4-bromo-2-(2-(3-pyridinylcarbonyl)carbohydrazonoyl)phenyl 4-propoxybenzoate

Structural Information

Molecular Formula
C23H20BrN3O4
SMILES
CCCOC1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2)Br)/C=N/NC(=O)C3=CN=CC=C3
InChI
InChI=1S/C23H20BrN3O4/c1-2-12-30-20-8-5-16(6-9-20)23(29)31-21-10-7-19(24)13-18(21)15-26-27-22(28)17-4-3-11-25-14-17/h3-11,13-15H,2,12H2,1H3,(H,27,28)/b26-15+
InChIKey
WDHQCQWOWZPRRB-CVKSISIWSA-N
Compound name
[4-bromo-2-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 4-propoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

481.06372 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.07100 203.4
[M+Na]+ 504.05294 210.2
[M-H]- 480.05644 214.3
[M+NH4]+ 499.09754 212.7
[M+K]+ 520.02688 198.6
[M+H-H2O]+ 464.06098 197.6
[M+HCOO]- 526.06192 224.4
[M+CH3COO]- 540.07757 235.7
[M+Na-2H]- 502.03839 207.0
[M]+ 481.06317 224.8
[M]- 481.06427 224.8
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.