CID 9638506

4-br-2-(2-((2-methoxyanilino)(oxo)ac)carbohydrazonoyl)ph 3,4-dimethoxybenzoate

Structural Information

Molecular Formula
C25H22BrN3O7
SMILES
COC1=C(C=C(C=C1)C(=O)OC2=C(C=C(C=C2)Br)/C=N/NC(=O)C(=O)NC3=CC=CC=C3OC)OC
InChI
InChI=1S/C25H22BrN3O7/c1-33-20-7-5-4-6-18(20)28-23(30)24(31)29-27-14-16-12-17(26)9-11-19(16)36-25(32)15-8-10-21(34-2)22(13-15)35-3/h4-14H,1-3H3,(H,28,30)(H,29,31)/b27-14+
InChIKey
MQOOKEOCPZSCBV-MZJWZYIUSA-N
Compound name
[4-bromo-2-[(E)-[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

555.0641 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 556.07138 217.5
[M+Na]+ 578.05332 223.0
[M-H]- 554.05682 229.7
[M+NH4]+ 573.09792 224.7
[M+K]+ 594.02726 214.1
[M+H-H2O]+ 538.06136 210.7
[M+HCOO]- 600.06230 239.2
[M+CH3COO]- 614.07795 251.4
[M+Na-2H]- 576.03877 218.4
[M]+ 555.06355 241.2
[M]- 555.06465 241.2
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.