CID 51060344

4-br-2-(2-((4-butylphenoxy)acetyl)carbohydrazonoyl)phenyl 3,4-dimethoxybenzoate

Structural Information

Molecular Formula
C28H29BrN2O6
SMILES
CCCCC1=CC=C(C=C1)OCC(=O)N/N=C/C2=C(C=CC(=C2)Br)OC(=O)C3=CC(=C(C=C3)OC)OC
InChI
InChI=1S/C28H29BrN2O6/c1-4-5-6-19-7-11-23(12-8-19)36-18-27(32)31-30-17-21-15-22(29)10-14-24(21)37-28(33)20-9-13-25(34-2)26(16-20)35-3/h7-17H,4-6,18H2,1-3H3,(H,31,32)/b30-17+
InChIKey
CPXDGCFEZTYTEP-OCSSWDANSA-N
Compound name
[4-bromo-2-[(E)-[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

568.1209 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.12818 227.6
[M+Na]+ 591.11012 233.1
[M-H]- 567.11362 239.2
[M+NH4]+ 586.15472 234.8
[M+K]+ 607.08406 222.7
[M+H-H2O]+ 551.11816 220.9
[M+HCOO]- 613.11910 248.0
[M+CH3COO]- 627.13475 253.1
[M+Na-2H]- 589.09557 227.0
[M]+ 568.12035 253.0
[M]- 568.12145 253.0
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.