CID 45055110

4-br-2-(2-((3-cl-2-methylanilino)(oxo)ac)carbohydrazonoyl)ph 4-propoxybenzoate

Structural Information

Molecular Formula
C26H23BrClN3O5
SMILES
CCCOC1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2)Br)/C=N/NC(=O)C(=O)NC3=C(C(=CC=C3)Cl)C
InChI
InChI=1S/C26H23BrClN3O5/c1-3-13-35-20-10-7-17(8-11-20)26(34)36-23-12-9-19(27)14-18(23)15-29-31-25(33)24(32)30-22-6-4-5-21(28)16(22)2/h4-12,14-15H,3,13H2,1-2H3,(H,30,32)(H,31,33)/b29-15+
InChIKey
KWXNTAPGKMEITH-WKULSOCRSA-N
Compound name
[4-bromo-2-[(E)-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

571.05096 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 572.05824 224.2
[M+Na]+ 594.04018 231.2
[M-H]- 570.04368 236.3
[M+NH4]+ 589.08478 232.2
[M+K]+ 610.01412 218.7
[M+H-H2O]+ 554.04822 218.8
[M+HCOO]- 616.04916 241.4
[M+CH3COO]- 630.06481 252.9
[M+Na-2H]- 592.02563 223.9
[M]+ 571.05041 248.4
[M]- 571.05151 248.4
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.