PubChemLite - Schembl7485585 (C23H20N4O4S)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C2=CC=CC=C2C=C1)C(=O)NC3=NN=C(S3)NCC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C23H20N4O4S/c1-2-29-18-10-8-15-5-3-4-6-16(15)20(18)21(28)25-23-27-26-22(32-23)24-12-14-7-9-17-19(11-14)31-13-30-17/h3-11H,2,12-13H2,1H3,(H,24,26)(H,25,27,28)

InChIKey

PJOAFHOQYXAQMA-UHFFFAOYSA-N

Compound name

N-[5-(1,3-benzodioxol-5-ylmethylamino)-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]+	449.12778	200.7
[M+Na]+	471.10972	209.3
[M-H]-	447.11322	212.2
[M+NH4]+	466.15432	209.9
[M+K]+	487.08366	206.4
[M+H-H2O]+	431.11776	192.9
[M+HCOO]-	493.11870	217.6
[M+CH3COO]-	507.13435	210.6
[M+Na-2H]-	469.09517	203.5
[M]+	448.11995	208.9
[M]-	448.12105	208.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.12778

200.7

[M+Na]+

471.10972

209.3

[M-H]-

447.11322

212.2

[M+NH4]+

466.15432

209.9

[M+K]+

487.08366

206.4

[M+H-H2O]+

431.11776

192.9

[M+HCOO]-

493.11870

217.6

[M+CH3COO]-

507.13435

210.6

[M+Na-2H]-

469.09517

203.5

[M]+

448.11995

208.9

[M]-

448.12105

208.9

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

Schembl7485585

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe