PubChemLite - 4-isobutoxy-n-[[(2e)-2-[(3-methoxy-4-phenoxy-phenyl)methylene]hydrazino]methylidyne-$l^{4}-sulfanyl]aniline (C25H27N3O3S)

Structural Information

Molecular Formula

SMILES

CC(C)COC1=CC=C(C=C1)NS#CN/N=C/C2=CC(=C(C=C2)OC3=CC=CC=C3)OC

InChI

InChI=1S/C25H27N3O3S/c1-19(2)17-30-22-12-10-21(11-13-22)28-32-18-27-26-16-20-9-14-24(25(15-20)29-3)31-23-7-5-4-6-8-23/h4-16,19,27-28H,17H2,1-3H3/b26-16+

InChIKey

IAIUVCNFGBRKSP-WGOQTCKBSA-N

Compound name

N-[[(2E)-2-[(3-methoxy-4-phenoxyphenyl)methylidene]hydrazinyl]methylidyne-lambda4-sulfanyl]-4-(2-methylpropoxy)aniline

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]+	450.18458	216.2
[M+Na]+	472.16652	222.9
[M-H]-	448.17002	222.9
[M+NH4]+	467.21112	223.5
[M+K]+	488.14046	215.3
[M+H-H2O]+	432.17456	199.5
[M+HCOO]-	494.17550	230.9
[M+CH3COO]-	508.19115	239.8
[M+Na-2H]-	470.15197	215.6
[M]+	449.17675	214.7
[M]-	449.17785	214.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.18458

216.2

[M+Na]+

472.16652

222.9

[M-H]-

448.17002

222.9

[M+NH4]+

467.21112

223.5

[M+K]+

488.14046

215.3

[M+H-H2O]+

432.17456

199.5

[M+HCOO]-

494.17550

230.9

[M+CH3COO]-

508.19115

239.8

[M+Na-2H]-

470.15197

215.6

[M]+

449.17675

214.7

[M]-

449.17785

214.7

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

4-isobutoxy-n-[[(2e)-2-[(3-methoxy-4-phenoxy-phenyl)methylene]hydrazino]methylidyne-$l^{4}-sulfanyl]aniline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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