PubChemLite - Brn 5651392 (C23H25N3O3S2)

Structural Information

Molecular Formula

SMILES

CCN(CC)C(=O)C1=CC=C(C=C1)NCN2C(=O)/C(=C/C3=CC=C(C=C3)OC)/SC2=S

InChI

InChI=1S/C23H25N3O3S2/c1-4-25(5-2)21(27)17-8-10-18(11-9-17)24-15-26-22(28)20(31-23(26)30)14-16-6-12-19(29-3)13-7-16/h6-14,24H,4-5,15H2,1-3H3/b20-14-

InChIKey

SELKVTIJIQNPMY-ZHZULCJRSA-N

Compound name

N,N-diethyl-4-[[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylamino]benzamide

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]+	456.14101	208.9
[M+Na]+	478.12295	214.2
[M-H]-	454.12645	217.7
[M+NH4]+	473.16755	218.8
[M+K]+	494.09689	207.2
[M+H-H2O]+	438.13099	200.0
[M+HCOO]-	500.13193	220.3
[M+CH3COO]-	514.14758	236.9
[M+Na-2H]-	476.10840	203.6
[M]+	455.13318	212.8
[M]-	455.13428	212.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.14101

208.9

[M+Na]+

478.12295

214.2

[M-H]-

454.12645

217.7

[M+NH4]+

473.16755

218.8

[M+K]+

494.09689

207.2

[M+H-H2O]+

438.13099

200.0

[M+HCOO]-

500.13193

220.3

[M+CH3COO]-

514.14758

236.9

[M+Na-2H]-

476.10840

203.6

[M]+

455.13318

212.8

[M]-

455.13428

212.8

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

Brn 5651392

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe