CID 9634306

4-br-2-(2-((4-methoxyanilino)(oxo)ac)carbohydrazonoyl)phenyl 3-methylbenzoate

Structural Information

Molecular Formula
C24H20BrN3O5
SMILES
CC1=CC(=CC=C1)C(=O)OC2=C(C=C(C=C2)Br)/C=N/NC(=O)C(=O)NC3=CC=C(C=C3)OC
InChI
InChI=1S/C24H20BrN3O5/c1-15-4-3-5-16(12-15)24(31)33-21-11-6-18(25)13-17(21)14-26-28-23(30)22(29)27-19-7-9-20(32-2)10-8-19/h3-14H,1-2H3,(H,27,29)(H,28,30)/b26-14+
InChIKey
IPWJBBWQTNDAIW-VULFUBBASA-N
Compound name
[4-bromo-2-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

509.05862 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.06590 206.4
[M+Na]+ 532.04784 208.4
[M+NH4]+ 527.09244 207.5
[M+K]+ 548.02178 208.3
[M-H]- 508.05134 210.1
[M+Na-2H]- 530.03329 210.7
[M]+ 509.05807 206.2
[M]- 509.05917 206.2
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.