PubChemLite - 765908-82-5 (C29H24N4O3S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)COC2=CC=C(C=C2)C3=NN(C=C3/C=N/NS(=O)(=O)C4=CC=CC=C4)C5=CC=CC=C5

InChI

InChI=1S/C29H24N4O3S/c34-37(35,28-14-8-3-9-15-28)32-30-20-25-21-33(26-12-6-2-7-13-26)31-29(25)24-16-18-27(19-17-24)36-22-23-10-4-1-5-11-23/h1-21,32H,22H2/b30-20+

InChIKey

JDDBYUSATJLUEV-TWKHWXDSSA-N

Compound name

N-[(E)-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]benzenesulfonamide

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]+	509.16420	221.6
[M+Na]+	531.14614	227.8
[M-H]-	507.14964	235.7
[M+NH4]+	526.19074	226.2
[M+K]+	547.12008	219.8
[M+H-H2O]+	491.15418	208.8
[M+HCOO]-	553.15512	240.7
[M+CH3COO]-	567.17077	229.2
[M+Na-2H]-	529.13159	225.0
[M]+	508.15637	224.3
[M]-	508.15747	224.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.16420

221.6

[M+Na]+

531.14614

227.8

[M-H]-

507.14964

235.7

[M+NH4]+

526.19074

226.2

[M+K]+

547.12008

219.8

[M+H-H2O]+

491.15418

208.8

[M+HCOO]-

553.15512

240.7

[M+CH3COO]-

567.17077

229.2

[M+Na-2H]-

529.13159

225.0

[M]+

508.15637

224.3

[M]-

508.15747

224.3

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

765908-82-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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