CID 51060208

4-br-2-(2-((3,4-dimethylphenoxy)acetyl)carbohydrazonoyl)phenyl 4-methoxybenzoate

Structural Information

Molecular Formula
C25H23BrN2O5
SMILES
CC1=C(C=C(C=C1)OCC(=O)N/N=C/C2=C(C=CC(=C2)Br)OC(=O)C3=CC=C(C=C3)OC)C
InChI
InChI=1S/C25H23BrN2O5/c1-16-4-8-22(12-17(16)2)32-15-24(29)28-27-14-19-13-20(26)7-11-23(19)33-25(30)18-5-9-21(31-3)10-6-18/h4-14H,15H2,1-3H3,(H,28,29)/b27-14+
InChIKey
BHLAOPPDWICTMS-MZJWZYIUSA-N
Compound name
[4-bromo-2-[(E)-[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

510.07904 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.08632 212.6
[M+Na]+ 533.06826 220.0
[M-H]- 509.07176 225.0
[M+NH4]+ 528.11286 222.4
[M+K]+ 549.04220 209.2
[M+H-H2O]+ 493.07630 206.9
[M+HCOO]- 555.07724 234.1
[M+CH3COO]- 569.09289 243.2
[M+Na-2H]- 531.05371 213.5
[M]+ 510.07849 236.1
[M]- 510.07959 236.1
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.