CID 9688258

4-bromo-2-(2-(3-pyridinylcarbonyl)carbohydrazonoyl)phenyl 2-methylbenzoate

Structural Information

Molecular Formula
C21H16BrN3O3
SMILES
CC1=CC=CC=C1C(=O)OC2=C(C=C(C=C2)Br)/C=N/NC(=O)C3=CN=CC=C3
InChI
InChI=1S/C21H16BrN3O3/c1-14-5-2-3-7-18(14)21(27)28-19-9-8-17(22)11-16(19)13-24-25-20(26)15-6-4-10-23-12-15/h2-13H,1H3,(H,25,26)/b24-13+
InChIKey
CJOJJJKNKRLSPI-ZMOGYAJESA-N
Compound name
[4-bromo-2-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 2-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

437.0375 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.04478 189.8
[M+Na]+ 460.02672 194.2
[M+NH4]+ 455.07132 192.6
[M+K]+ 476.00066 192.9
[M-H]- 436.03022 194.0
[M+Na-2H]- 458.01217 196.2
[M]+ 437.03695 190.4
[M]- 437.03805 190.4
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.