PubChemLite - Schembl7481858 (C25H23N5O2S)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C2=CC=CC=C2C=C1)C(=O)NC3=NN=C(S3)NCCC4=CNC5=CC=CC=C54

InChI

InChI=1S/C25H23N5O2S/c1-2-32-21-12-11-16-7-3-4-9-19(16)22(21)23(31)28-25-30-29-24(33-25)26-14-13-17-15-27-20-10-6-5-8-18(17)20/h3-12,15,27H,2,13-14H2,1H3,(H,26,29)(H,28,30,31)

InChIKey

DKYLZGPCJLDHGE-UHFFFAOYSA-N

Compound name

2-ethoxy-N-[5-[2-(1H-indol-3-yl)ethylamino]-1,3,4-thiadiazol-2-yl]naphthalene-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]+	458.16454	203.3
[M+Na]+	480.14648	212.4
[M-H]-	456.14998	211.5
[M+NH4]+	475.19108	213.0
[M+K]+	496.12042	204.5
[M+H-H2O]+	440.15452	194.3
[M+HCOO]-	502.15546	220.8
[M+CH3COO]-	516.17111	212.2
[M+Na-2H]-	478.13193	206.2
[M]+	457.15671	209.9
[M]-	457.15781	209.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.16454

203.3

[M+Na]+

480.14648

212.4

[M-H]-

456.14998

211.5

[M+NH4]+

475.19108

213.0

[M+K]+

496.12042

204.5

[M+H-H2O]+

440.15452

194.3

[M+HCOO]-

502.15546

220.8

[M+CH3COO]-

516.17111

212.2

[M+Na-2H]-

478.13193

206.2

[M]+

457.15671

209.9

[M]-

457.15781

209.9

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

Schembl7481858

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe