PubChemLite - Chembl204663 (C19H13N3O5S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=CS2)CC(=O)NC3=C(SC=C3)C4=NC(=C(C(=O)N4)O)C(=O)O

InChI

InChI=1S/C19H13N3O5S2/c23-13(7-9-8-29-12-4-2-1-3-10(9)12)20-11-5-6-28-16(11)17-21-14(19(26)27)15(24)18(25)22-17/h1-6,8,24H,7H2,(H,20,23)(H,26,27)(H,21,22,25)

InChIKey

YAVCDOHXIACIMS-UHFFFAOYSA-N

Compound name

2-[3-[[2-(1-benzothiophen-3-yl)acetyl]amino]thiophen-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid

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]+	428.03694	193.6
[M+Na]+	450.01888	203.2
[M-H]-	426.02238	199.8
[M+NH4]+	445.06348	204.1
[M+K]+	465.99282	196.3
[M+H-H2O]+	410.02692	188.3
[M+HCOO]-	472.02786	203.9
[M+CH3COO]-	486.04351	202.6
[M+Na-2H]-	448.00433	192.2
[M]+	427.02911	198.5
[M]-	427.03021	198.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.03694

193.6

[M+Na]+

450.01888

203.2

[M-H]-

426.02238

199.8

[M+NH4]+

445.06348

204.1

[M+K]+

465.99282

196.3

[M+H-H2O]+

410.02692

188.3

[M+HCOO]-

472.02786

203.9

[M+CH3COO]-

486.04351

202.6

[M+Na-2H]-

448.00433

192.2

[M]+

427.02911

198.5

[M]-

427.03021

198.5

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

Chembl204663

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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