PubChemLite - Schembl7485737 (C24H22N4O2S)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C2=CC=CC=C2C=C1)C(=O)NC3=NN=C(S3)NC4CCC5=CC=CC=C45

InChI

InChI=1S/C24H22N4O2S/c1-2-30-20-14-12-16-8-4-6-10-18(16)21(20)22(29)26-24-28-27-23(31-24)25-19-13-11-15-7-3-5-9-17(15)19/h3-10,12,14,19H,2,11,13H2,1H3,(H,25,27)(H,26,28,29)

InChIKey

VIVSIKHFNATRBG-UHFFFAOYSA-N

Compound name

N-[5-(2,3-dihydro-1H-inden-1-ylamino)-1,3,4-thiadiazol-2-yl]-2-ethoxynaphthalene-1-carboxamide

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]+	431.15364	198.0
[M+Na]+	453.13558	206.1
[M-H]-	429.13908	208.0
[M+NH4]+	448.18018	210.6
[M+K]+	469.10952	199.7
[M+H-H2O]+	413.14362	189.4
[M+HCOO]-	475.14456	215.8
[M+CH3COO]-	489.16021	207.6
[M+Na-2H]-	451.12103	199.6
[M]+	430.14581	202.8
[M]-	430.14691	202.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.15364

198.0

[M+Na]+

453.13558

206.1

[M-H]-

429.13908

208.0

[M+NH4]+

448.18018

210.6

[M+K]+

469.10952

199.7

[M+H-H2O]+

413.14362

189.4

[M+HCOO]-

475.14456

215.8

[M+CH3COO]-

489.16021

207.6

[M+Na-2H]-

451.12103

199.6

[M]+

430.14581

202.8

[M]-

430.14691

202.8

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

Schembl7485737

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe