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 192.6
[M+Na]+ 460.02672 200.7
[M-H]- 436.03022 204.0
[M+NH4]+ 455.07132 203.8
[M+K]+ 476.00066 188.7
[M+H-H2O]+ 420.03476 187.6
[M+HCOO]- 482.03570 214.2
[M+CH3COO]- 496.05135 228.3
[M+Na-2H]- 458.01217 197.1
[M]+ 437.03695 212.3
[M]- 437.03805 212.3
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.