CID 51060955

4-bromo-2-(2-(cyclohexylcarbonyl)carbohydrazonoyl)phenyl 4-methylbenzoate

Structural Information

Molecular Formula
C22H23BrN2O3
SMILES
CC1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2)Br)/C=N/NC(=O)C3CCCCC3
InChI
InChI=1S/C22H23BrN2O3/c1-15-7-9-17(10-8-15)22(27)28-20-12-11-19(23)13-18(20)14-24-25-21(26)16-5-3-2-4-6-16/h7-14,16H,2-6H2,1H3,(H,25,26)/b24-14+
InChIKey
RANXCSMYPKXYIR-ZVHZXABRSA-N
Compound name
[4-bromo-2-[(E)-(cyclohexanecarbonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.0892 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.09648 198.0
[M+Na]+ 465.07842 203.1
[M-H]- 441.08192 209.3
[M+NH4]+ 460.12302 210.1
[M+K]+ 481.05236 191.4
[M+H-H2O]+ 425.08646 193.7
[M+HCOO]- 487.08740 216.5
[M+CH3COO]- 501.10305 229.6
[M+Na-2H]- 463.06387 198.8
[M]+ 442.08865 213.6
[M]- 442.08975 213.6
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.