CID 45054926

4-bromo-2-(2-((2-methylphenoxy)acetyl)carbohydrazonoyl)phenyl 3-methylbenzoate

Structural Information

Molecular Formula
C24H21BrN2O4
SMILES
CC1=CC(=CC=C1)C(=O)OC2=C(C=C(C=C2)Br)/C=N/NC(=O)COC3=CC=CC=C3C
InChI
InChI=1S/C24H21BrN2O4/c1-16-6-5-8-18(12-16)24(29)31-22-11-10-20(25)13-19(22)14-26-27-23(28)15-30-21-9-4-3-7-17(21)2/h3-14H,15H2,1-2H3,(H,27,28)/b26-14+
InChIKey
XPNJBXKDGKCKGJ-VULFUBBASA-N
Compound name
[4-bromo-2-[(E)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

480.06848 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.07576 206.1
[M+Na]+ 503.05770 213.5
[M-H]- 479.06120 218.5
[M+NH4]+ 498.10230 217.0
[M+K]+ 519.03164 202.0
[M+H-H2O]+ 463.06574 200.9
[M+HCOO]- 525.06668 227.9
[M+CH3COO]- 539.08233 237.2
[M+Na-2H]- 501.04315 208.0
[M]+ 480.06793 227.7
[M]- 480.06903 227.7
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.