CID 9607510

4-bromo-2-(2-((4-methylphenyl)sulfonyl)carbohydrazonoyl)phenyl 2-chlorobenzoate

Structural Information

Molecular Formula
C21H16BrClN2O4S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N/N=C/C2=C(C=CC(=C2)Br)OC(=O)C3=CC=CC=C3Cl
InChI
InChI=1S/C21H16BrClN2O4S/c1-14-6-9-17(10-7-14)30(27,28)25-24-13-15-12-16(22)8-11-20(15)29-21(26)18-4-2-3-5-19(18)23/h2-13,25H,1H3/b24-13+
InChIKey
DTEDZBZSODHLAL-ZMOGYAJESA-N
Compound name
[4-bromo-2-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 2-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

505.97028 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 506.97756 197.7
[M+Na]+ 528.95950 208.6
[M-H]- 504.96300 210.9
[M+NH4]+ 524.00410 209.6
[M+K]+ 544.93344 194.4
[M+H-H2O]+ 488.96754 194.9
[M+HCOO]- 550.96848 211.4
[M+CH3COO]- 564.98413 235.0
[M+Na-2H]- 526.94495 202.2
[M]+ 505.96973 222.5
[M]- 505.97083 222.5
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.