CID 9664511

4-bromo-2-(2-(4-bromobenzoyl)carbohydrazonoyl)phenyl 2-chlorobenzoate

Structural Information

Molecular Formula

C₂₁H₁₃Br₂ClN₂O₃

SMILES

C1=CC=C(C(=C1)C(=O)OC2=C(C=C(C=C2)Br)/C=N/NC(=O)C3=CC=C(C=C3)Br)Cl

InChI

InChI=1S/C21H13Br2ClN2O3/c22-15-7-5-13(6-8-15)20(27)26-25-12-14-11-16(23)9-10-19(14)29-21(28)17-3-1-2-4-18(17)24/h1-12H,(H,26,27)/b25-12+

InChIKey

QTKYLLVDYROGCC-BRJLIKDPSA-N

Compound name

[4-bromo-2-[(E)-[(4-bromobenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 533.89813 Da
Monoisotopic Mass: 6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	534.905406	194.0
[M+Na]+	556.887348	202.3
[M-H]-	532.890854	205.4
[M+NH4]+	551.931953	205.4
[M+K]+	572.861288	185.6
[M+H-H2O]+	516.895390	198.6
[M+HCOO]-	578.896331	207.1
[M+CH3COO]-	592.911981	238.7
[M+Na-2H]-	554.872796	196.6
[M]+	533.89758142	230.1
[M]-	533.89867858	230.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.