PubChemLite - Schembl13328013 (C17H16N6O4S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)NC1=NC(=C2C(=C1)N(C(=S)N2)/N=C/C3=CC4=C(C=C3)OCO4)N

InChI

InChI=1S/C17H16N6O4S/c1-2-25-17(24)21-13-6-10-14(15(18)20-13)22-16(28)23(10)19-7-9-3-4-11-12(5-9)27-8-26-11/h3-7H,2,8H2,1H3,(H,22,28)(H3,18,20,21,24)/b19-7+

InChIKey

ASJKORLMUCATEV-FBCYGCLPSA-N

Compound name

ethyl N-[4-amino-1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-sulfanylidene-3H-imidazo[4,5-c]pyridin-6-yl]carbamate

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]+	401.10265	190.8
[M+Na]+	423.08459	201.2
[M-H]-	399.08809	198.3
[M+NH4]+	418.12919	200.9
[M+K]+	439.05853	197.8
[M+H-H2O]+	383.09263	183.6
[M+HCOO]-	445.09357	207.6
[M+CH3COO]-	459.10922	201.0
[M+Na-2H]-	421.07004	193.3
[M]+	400.09482	197.3
[M]-	400.09592	197.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.10265

190.8

[M+Na]+

423.08459

201.2

[M-H]-

399.08809

198.3

[M+NH4]+

418.12919

200.9

[M+K]+

439.05853

197.8

[M+H-H2O]+

383.09263

183.6

[M+HCOO]-

445.09357

207.6

[M+CH3COO]-

459.10922

201.0

[M+Na-2H]-

421.07004

193.3

[M]+

400.09482

197.3

[M]-

400.09592

197.3

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

Schembl13328013

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe