CID 9636390

4-bromo-2-(2-(4-((phenylsulfonyl)amino)benzoyl)carbohydrazonoyl)phenyl benzoate

Structural Information

Molecular Formula
C27H20BrN3O5S
SMILES
C1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2)Br)/C=N/NC(=O)C3=CC=C(C=C3)NS(=O)(=O)C4=CC=CC=C4
InChI
InChI=1S/C27H20BrN3O5S/c28-22-13-16-25(36-27(33)20-7-3-1-4-8-20)21(17-22)18-29-30-26(32)19-11-14-23(15-12-19)31-37(34,35)24-9-5-2-6-10-24/h1-18,31H,(H,30,32)/b29-18+
InChIKey
IMZZCUNNUCUZNU-RDRPBHBLSA-N
Compound name
[2-[(E)-[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]-4-bromophenyl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

577.0307 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.03798 216.6
[M+Na]+ 600.01992 222.2
[M-H]- 576.02342 230.8
[M+NH4]+ 595.06452 222.7
[M+K]+ 615.99386 210.0
[M+H-H2O]+ 560.02796 210.8
[M+HCOO]- 622.02890 233.7
[M+CH3COO]- 636.04455 249.8
[M+Na-2H]- 598.00537 221.8
[M]+ 577.03015 236.7
[M]- 577.03125 236.7
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.