CID 51060549

4-bromo-2-(2-(4-((4-methylbenzyl)oxy)benzoyl)carbohydrazonoyl)phenyl 4-methylbenzoate

Structural Information

Molecular Formula
C30H25BrN2O4
SMILES
CC1=CC=C(C=C1)COC2=CC=C(C=C2)C(=O)N/N=C/C3=C(C=CC(=C3)Br)OC(=O)C4=CC=C(C=C4)C
InChI
InChI=1S/C30H25BrN2O4/c1-20-3-7-22(8-4-20)19-36-27-14-11-23(12-15-27)29(34)33-32-18-25-17-26(31)13-16-28(25)37-30(35)24-9-5-21(2)6-10-24/h3-18H,19H2,1-2H3,(H,33,34)/b32-18+
InChIKey
KDRTWOIBJLYCPX-KCSSXMTESA-N
Compound name
[4-bromo-2-[(E)-[[4-[(4-methylphenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

556.0998 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.10708 228.7
[M+Na]+ 579.08902 234.8
[M-H]- 555.09252 243.2
[M+NH4]+ 574.13362 235.9
[M+K]+ 595.06296 223.0
[M+H-H2O]+ 539.09706 222.0
[M+HCOO]- 601.09800 249.1
[M+CH3COO]- 615.11365 250.9
[M+Na-2H]- 577.07447 228.9
[M]+ 556.09925 249.5
[M]- 556.10035 249.5
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.