CID 51060737

4-bromo-2-(2-(((4-propoxybenzoyl)amino)acetyl)carbohydrazonoyl)phenyl 4-methylbenzoate

Structural Information

Molecular Formula
C27H26BrN3O5
SMILES
CCCOC1=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/C27H26BrN3O5/c1-3-14-35-23-11-8-19(9-12-23)26(33)29-17-25(32)31-30-16-21-15-22(28)10-13-24(21)36-27(34)20-6-4-18(2)5-7-20/h4-13,15-16H,3,14,17H2,1-2H3,(H,29,33)(H,31,32)/b30-16+
InChIKey
KAFAQCRSVKNCAU-OKCVXOCRSA-N
Compound name
[4-bromo-2-[(E)-[[2-[(4-propoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

551.1056 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.11288 222.7
[M+Na]+ 574.09482 227.2
[M-H]- 550.09832 234.1
[M+NH4]+ 569.13942 229.9
[M+K]+ 590.06876 216.0
[M+H-H2O]+ 534.10286 215.9
[M+HCOO]- 596.10380 243.5
[M+CH3COO]- 610.11945 251.9
[M+Na-2H]- 572.08027 222.7
[M]+ 551.10505 244.2
[M]- 551.10615 244.2
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.