CID 51060948

4-(2-((3,4-dichloroanilino)(oxo)acetyl)carbohydrazonoyl)phenyl 3-bromobenzoate

Structural Information

Molecular Formula
C22H14BrCl2N3O4
SMILES
C1=CC(=CC(=C1)Br)C(=O)OC2=CC=C(C=C2)/C=N/NC(=O)C(=O)NC3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C22H14BrCl2N3O4/c23-15-3-1-2-14(10-15)22(31)32-17-7-4-13(5-8-17)12-26-28-21(30)20(29)27-16-6-9-18(24)19(25)11-16/h1-12H,(H,27,29)(H,28,30)/b26-12+
InChIKey
XFKSXUALRVDVBR-RPPGKUMJSA-N
Compound name
[4-[(E)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

532.95447 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.96175 208.6
[M+Na]+ 555.94369 217.8
[M-H]- 531.94719 220.6
[M+NH4]+ 550.98829 218.8
[M+K]+ 571.91763 204.0
[M+H-H2O]+ 515.95173 205.1
[M+HCOO]- 577.95267 222.5
[M+CH3COO]- 591.96832 242.1
[M+Na-2H]- 553.92914 210.4
[M]+ 532.95392 231.6
[M]- 532.95502 231.6
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.