CID 51060688

4-br-2-(2-(((4-me-benzoyl)amino)acetyl)carbohydrazonoyl)phenyl 4-methylbenzoate

Structural Information

Molecular Formula
C25H22BrN3O4
SMILES
CC1=CC=C(C=C1)C(=O)NCC(=O)N/N=C/C2=C(C=CC(=C2)Br)OC(=O)C3=CC=C(C=C3)C
InChI
InChI=1S/C25H22BrN3O4/c1-16-3-7-18(8-4-16)24(31)27-15-23(30)29-28-14-20-13-21(26)11-12-22(20)33-25(32)19-9-5-17(2)6-10-19/h3-14H,15H2,1-2H3,(H,27,31)(H,29,30)/b28-14+
InChIKey
FNOBGQXCWLPQQS-CCVNUDIWSA-N
Compound name
[4-bromo-2-[(E)-[[2-[(4-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

507.07938 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.08666 212.3
[M+Na]+ 530.06860 218.1
[M-H]- 506.07210 224.2
[M+NH4]+ 525.11320 221.4
[M+K]+ 546.04254 206.4
[M+H-H2O]+ 490.07664 206.3
[M+HCOO]- 552.07758 233.7
[M+CH3COO]- 566.09323 244.5
[M+Na-2H]- 528.05405 213.1
[M]+ 507.07883 232.0
[M]- 507.07993 232.0
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.