769151-67-9 (C27H19BrClN3O5S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)C(=O)N/N=C/C2=CC=C(C=C2)OC(=O)C3=CC=CC=C3Br)NS(=O)(=O)C4=CC=C(C=C4)Cl

InChI

InChI=1S/C27H19BrClN3O5S/c28-24-7-3-1-5-22(24)27(34)37-20-13-9-18(10-14-20)17-30-31-26(33)23-6-2-4-8-25(23)32-38(35,36)21-15-11-19(29)12-16-21/h1-17,32H,(H,31,33)/b30-17+

InChIKey

ZLPINLZDRGLTPA-OCSSWDANSA-N

Compound name

[4-[(E)-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	611.999036	221.7
[M+Na]+	633.980978	229.1
[M-H]-	609.984484	236.5
[M+NH4]+	629.025583	228.0
[M+K]+	649.954918	215.9
[M+H-H2O]+	593.989020	217.0
[M+HCOO]-	655.989961	234.8
[M+CH3COO]-	670.005611	254.0
[M+Na-2H]-	631.966426	226.3
[M]+	610.99121142	245.0
[M]-	610.99230858	245.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

611.999036

221.7

[M+Na]+

633.980978

229.1

[M-H]-

609.984484

236.5

[M+NH4]+

629.025583

228.0

[M+K]+

649.954918

215.9

[M+H-H2O]+

593.989020

217.0

[M+HCOO]-

655.989961

234.8

[M+CH3COO]-

670.005611

254.0

[M+Na-2H]-

631.966426

226.3

[M]+

610.99121142

245.0

[M]-

610.99230858

245.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

769151-67-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe