PubChemLite - 4-(2-(3-toluidinocarbothioyl)carbohydrazonoyl)phenyl 4-butoxybenzoate (C26H27N3O3S)

Structural Information

Molecular Formula

SMILES

CCCCOC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)/C=N/NC(=S)NC3=CC=CC(=C3)C

InChI

InChI=1S/C26H27N3O3S/c1-3-4-16-31-23-14-10-21(11-15-23)25(30)32-24-12-8-20(9-13-24)18-27-29-26(33)28-22-7-5-6-19(2)17-22/h5-15,17-18H,3-4,16H2,1-2H3,(H2,28,29,33)/b27-18+

InChIKey

HYMAFOMLLWGCMH-OVVQPSECSA-N

Compound name

[4-[(E)-[(3-methylphenyl)carbamothioylhydrazinylidene]methyl]phenyl] 4-butoxybenzoate

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]+	462.18458	213.3
[M+Na]+	484.16652	216.4
[M-H]-	460.17002	223.0
[M+NH4]+	479.21112	221.2
[M+K]+	500.14046	210.4
[M+H-H2O]+	444.17456	201.8
[M+HCOO]-	506.17550	233.2
[M+CH3COO]-	520.19115	241.1
[M+Na-2H]-	482.15197	213.4
[M]+	461.17675	217.2
[M]-	461.17785	217.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.18458

213.3

[M+Na]+

484.16652

216.4

[M-H]-

460.17002

223.0

[M+NH4]+

479.21112

221.2

[M+K]+

500.14046

210.4

[M+H-H2O]+

444.17456

201.8

[M+HCOO]-

506.17550

233.2

[M+CH3COO]-

520.19115

241.1

[M+Na-2H]-

482.15197

213.4

[M]+

461.17675

217.2

[M]-

461.17785

217.2

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

4-(2-(3-toluidinocarbothioyl)carbohydrazonoyl)phenyl 4-butoxybenzoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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