CID 9633920

4-br-2-(2-(((4-fluorobenzoyl)amino)ac)carbohydrazonoyl)phenyl 4-propoxybenzoate

Structural Information

Molecular Formula
C26H23BrFN3O5
SMILES
CCCOC1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2)Br)/C=N/NC(=O)CNC(=O)C3=CC=C(C=C3)F
InChI
InChI=1S/C26H23BrFN3O5/c1-2-13-35-22-10-5-18(6-11-22)26(34)36-23-12-7-20(27)14-19(23)15-30-31-24(32)16-29-25(33)17-3-8-21(28)9-4-17/h3-12,14-15H,2,13,16H2,1H3,(H,29,33)(H,31,32)/b30-15+
InChIKey
GIDBLNZIDXIQGM-FJEPWZHXSA-N
Compound name
[4-bromo-2-[(E)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

555.0805 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 556.08778 222.5
[M+Na]+ 578.06972 227.5
[M-H]- 554.07322 232.8
[M+NH4]+ 573.11432 229.5
[M+K]+ 594.04366 216.0
[M+H-H2O]+ 538.07776 215.0
[M+HCOO]- 600.07870 242.7
[M+CH3COO]- 614.09435 251.6
[M+Na-2H]- 576.05517 222.3
[M]+ 555.07995 242.8
[M]- 555.08105 242.8
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.