CID 9625380

4-bromo-2-(2-(3-nitrobenzoyl)carbohydrazonoyl)phenyl 2-chlorobenzoate

Structural Information

Molecular Formula
C21H13BrClN3O5
SMILES
C1=CC=C(C(=C1)C(=O)OC2=C(C=C(C=C2)Br)/C=N/NC(=O)C3=CC(=CC=C3)[N+](=O)[O-])Cl
InChI
InChI=1S/C21H13BrClN3O5/c22-15-8-9-19(31-21(28)17-6-1-2-7-18(17)23)14(10-15)12-24-25-20(27)13-4-3-5-16(11-13)26(29)30/h1-12H,(H,25,27)/b24-12+
InChIKey
YTMHOQQVMCHSEG-WYMPLXKRSA-N
Compound name
[4-bromo-2-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

500.97272 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.98000 206.1
[M+Na]+ 523.96194 213.2
[M-H]- 499.96544 218.2
[M+NH4]+ 519.00654 215.8
[M+K]+ 539.93588 196.9
[M+H-H2O]+ 483.96998 205.7
[M+HCOO]- 545.97092 225.0
[M+CH3COO]- 559.98657 231.0
[M+Na-2H]- 521.94739 210.4
[M]+ 500.97217 227.1
[M]- 500.97327 227.1
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.