PubChemLite - Einecs 225-797-4 (C38H45N5O3S)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCOC1=CC=CC=C1NC(=O)C2=C(C3=CC=CC=C3C(=C2)SC4=NN=NN4C5=CC=CC=C5)O

InChI

InChI=1S/C38H45N5O3S/c1-2-3-4-5-6-7-8-9-10-11-12-20-27-46-34-26-19-18-25-33(34)39-37(45)32-28-35(30-23-16-17-24-31(30)36(32)44)47-38-40-41-42-43(38)29-21-14-13-15-22-29/h13-19,21-26,28,44H,2-12,20,27H2,1H3,(H,39,45)

InChIKey

RQJVRTHWJHBYOM-UHFFFAOYSA-N

Compound name

1-hydroxy-4-(1-phenyltetrazol-5-yl)sulfanyl-N-(2-tetradecoxyphenyl)naphthalene-2-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]+	652.33162	257.8
[M+Na]+	674.31356	260.7
[M-H]-	650.31706	263.5
[M+NH4]+	669.35816	254.6
[M+K]+	690.28750	250.4
[M+H-H2O]+	634.32160	243.7
[M+HCOO]-	696.32254	267.4
[M+CH3COO]-	710.33819	260.0
[M+Na-2H]-	672.29901	254.5
[M]+	651.32379	266.0
[M]-	651.32489	266.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

652.33162

257.8

[M+Na]+

674.31356

260.7

[M-H]-

650.31706

263.5

[M+NH4]+

669.35816

254.6

[M+K]+

690.28750

250.4

[M+H-H2O]+

634.32160

243.7

[M+HCOO]-

696.32254

267.4

[M+CH3COO]-

710.33819

260.0

[M+Na-2H]-

672.29901

254.5

[M]+

651.32379

266.0

[M]-

651.32489

266.0

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

Einecs 225-797-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe