CID 9636938

4-bromo-2-(2-((decanoylamino)acetyl)carbohydrazonoyl)phenyl 2-chlorobenzoate

Structural Information

Molecular Formula
C26H31BrClN3O4
SMILES
CCCCCCCCCC(=O)NCC(=O)N/N=C/C1=C(C=CC(=C1)Br)OC(=O)C2=CC=CC=C2Cl
InChI
InChI=1S/C26H31BrClN3O4/c1-2-3-4-5-6-7-8-13-24(32)29-18-25(33)31-30-17-19-16-20(27)14-15-23(19)35-26(34)21-11-9-10-12-22(21)28/h9-12,14-17H,2-8,13,18H2,1H3,(H,29,32)(H,31,33)/b30-17+
InChIKey
JPWAFIMUCNQNFK-OCSSWDANSA-N
Compound name
[4-bromo-2-[(E)-[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

563.11865 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.12593 226.7
[M+Na]+ 586.10787 231.7
[M-H]- 562.11137 234.8
[M+NH4]+ 581.15247 235.2
[M+K]+ 602.08181 217.4
[M+H-H2O]+ 546.11591 221.6
[M+HCOO]- 608.11685 242.7
[M+CH3COO]- 622.13250 252.6
[M+Na-2H]- 584.09332 225.1
[M]+ 563.11810 251.3
[M]- 563.11920 251.3
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.