CID 6872838

494759-01-2

Structural Information

Molecular Formula
C21H17BrN2O5S
SMILES
COC1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2)Br)/C=N/NS(=O)(=O)C3=CC=CC=C3
InChI
InChI=1S/C21H17BrN2O5S/c1-28-18-10-7-15(8-11-18)21(25)29-20-12-9-17(22)13-16(20)14-23-24-30(26,27)19-5-3-2-4-6-19/h2-14,24H,1H3/b23-14+
InChIKey
CNEDPGNTSFWVQN-OEAKJJBVSA-N
Compound name
[2-[(E)-(benzenesulfonylhydrazinylidene)methyl]-4-bromophenyl] 4-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

488.00415 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.01143 187.4
[M+Na]+ 510.99337 190.8
[M+NH4]+ 506.03797 189.9
[M+K]+ 526.96731 189.3
[M-H]- 486.99687 191.0
[M+Na-2H]- 508.97882 194.1
[M]+ 488.00360 188.1
[M]- 488.00470 188.1
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.