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 194.9
[M+Na]+ 510.99337 203.6
[M-H]- 486.99687 207.5
[M+NH4]+ 506.03797 205.9
[M+K]+ 526.96731 191.6
[M+H-H2O]+ 471.00141 190.8
[M+HCOO]- 533.00235 213.0
[M+CH3COO]- 547.01800 232.7
[M+Na-2H]- 508.97882 200.5
[M]+ 488.00360 218.1
[M]- 488.00470 218.1
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.