PubChemLite - Schembl7485559 (C23H23N5O4S2)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C2=CC=CC=C2C=C1)C(=O)NC3=NN=C(S3)NCCC4=CC=C(C=C4)S(=O)(=O)N

InChI

InChI=1S/C23H23N5O4S2/c1-2-32-19-12-9-16-5-3-4-6-18(16)20(19)21(29)26-23-28-27-22(33-23)25-14-13-15-7-10-17(11-8-15)34(24,30)31/h3-12H,2,13-14H2,1H3,(H,25,27)(H2,24,30,31)(H,26,28,29)

InChIKey

FIZQSARFLJQIOY-UHFFFAOYSA-N

Compound name

2-ethoxy-N-[5-[2-(4-sulfamoylphenyl)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]+	498.12642	212.0
[M+Na]+	520.10836	219.2
[M-H]-	496.11186	219.5
[M+NH4]+	515.15296	218.4
[M+K]+	536.08230	211.8
[M+H-H2O]+	480.11640	203.1
[M+HCOO]-	542.11734	224.8
[M+CH3COO]-	556.13299	240.9
[M+Na-2H]-	518.09381	216.5
[M]+	497.11859	217.6
[M]-	497.11969	217.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.12642

212.0

[M+Na]+

520.10836

219.2

[M-H]-

496.11186

219.5

[M+NH4]+

515.15296

218.4

[M+K]+

536.08230

211.8

[M+H-H2O]+

480.11640

203.1

[M+HCOO]-

542.11734

224.8

[M+CH3COO]-

556.13299

240.9

[M+Na-2H]-

518.09381

216.5

[M]+

497.11859

217.6

[M]-

497.11969

217.6

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

Schembl7485559

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe