PubChemLite - 2-methoxy-4-{(e)-[(4-{[(4-methylphenyl)sulfonyl]amino}benzoyl)hydrazono]methyl}phenyl 3-bromobenzoate (C29H24BrN3O6S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)NC2=CC=C(C=C2)C(=O)N/N=C/C3=CC(=C(C=C3)OC(=O)C4=CC(=CC=C4)Br)OC

InChI

InChI=1S/C29H24BrN3O6S/c1-19-6-13-25(14-7-19)40(36,37)33-24-11-9-21(10-12-24)28(34)32-31-18-20-8-15-26(27(16-20)38-2)39-29(35)22-4-3-5-23(30)17-22/h3-18,33H,1-2H3,(H,32,34)/b31-18+

InChIKey

AQYGFUAHJNFTAX-FDAWAROLSA-N

Compound name

[2-methoxy-4-[(E)-[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] 3-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]+	622.06423	227.7
[M+Na]+	644.04617	233.3
[M-H]-	620.04967	242.0
[M+NH4]+	639.09077	232.3
[M+K]+	660.02011	221.9
[M+H-H2O]+	604.05421	221.2
[M+HCOO]-	666.05515	244.0
[M+CH3COO]-	680.07080	259.6
[M+Na-2H]-	642.03162	231.1
[M]+	621.05640	250.2
[M]-	621.05750	250.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

622.06423

227.7

[M+Na]+

644.04617

233.3

[M-H]-

620.04967

242.0

[M+NH4]+

639.09077

232.3

[M+K]+

660.02011

221.9

[M+H-H2O]+

604.05421

221.2

[M+HCOO]-

666.05515

244.0

[M+CH3COO]-

680.07080

259.6

[M+Na-2H]-

642.03162

231.1

[M]+

621.05640

250.2

[M]-

621.05750

250.2

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

2-methoxy-4-{(e)-[(4-{[(4-methylphenyl)sulfonyl]amino}benzoyl)hydrazono]methyl}phenyl 3-bromobenzoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe