CID 9665921

4-bromo-2-(2-(phenylacetyl)carbohydrazonoyl)phenyl 4-propoxybenzoate

Structural Information

Molecular Formula
C25H23BrN2O4
SMILES
CCCOC1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2)Br)/C=N/NC(=O)CC3=CC=CC=C3
InChI
InChI=1S/C25H23BrN2O4/c1-2-14-31-22-11-8-19(9-12-22)25(30)32-23-13-10-21(26)16-20(23)17-27-28-24(29)15-18-6-4-3-5-7-18/h3-13,16-17H,2,14-15H2,1H3,(H,28,29)/b27-17+
InChIKey
RKCINSGKVWEUBP-WPWMEQJKSA-N
Compound name
[4-bromo-2-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

494.0841 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.09138 210.5
[M+Na]+ 517.07332 216.5
[M-H]- 493.07682 222.2
[M+NH4]+ 512.11792 220.4
[M+K]+ 533.04726 204.7
[M+H-H2O]+ 477.08136 204.9
[M+HCOO]- 539.08230 231.9
[M+CH3COO]- 553.09795 238.7
[M+Na-2H]- 515.05877 212.5
[M]+ 494.08355 231.9
[M]- 494.08465 231.9
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.