Schembl7482559 (C25H24N4O2S)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C2=CC=CC=C2C=C1)C(=O)NC3=NN=C(S3)NC4CCCC5=CC=CC=C45

InChI

InChI=1S/C25H24N4O2S/c1-2-31-21-15-14-17-9-4-6-12-19(17)22(21)23(30)27-25-29-28-24(32-25)26-20-13-7-10-16-8-3-5-11-18(16)20/h3-6,8-9,11-12,14-15,20H,2,7,10,13H2,1H3,(H,26,28)(H,27,29,30)

InChIKey

ZSLCGJGPTXIQPM-UHFFFAOYSA-N

Compound name

2-ethoxy-N-[5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)-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]+	445.169276	200.8
[M+Na]+	467.151218	207.4
[M-H]-	443.154724	209.3
[M+NH4]+	462.195823	210.5
[M+K]+	483.125158	200.2
[M+H-H2O]+	427.159260	190.6
[M+HCOO]-	489.160201	215.7
[M+CH3COO]-	503.175851	209.0
[M+Na-2H]-	465.136666	204.1
[M]+	444.16145142	203.2
[M]-	444.16254858	203.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.169276

200.8

[M+Na]+

467.151218

207.4

[M-H]-

443.154724

209.3

[M+NH4]+

462.195823

210.5

[M+K]+

483.125158

200.2

[M+H-H2O]+

427.159260

190.6

[M+HCOO]-

489.160201

215.7

[M+CH3COO]-

503.175851

209.0

[M+Na-2H]-

465.136666

204.1

[M]+

444.16145142

203.2

[M]-

444.16254858

203.2

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

Schembl7482559

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe