PubChemLite - Schembl13647166 (C19H17N3O6S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC=C1)COC(=O)NC2=C(SC=C2)C3=NC(=C(C(=O)N3)O)C(=O)OC

InChI

InChI=1S/C19H17N3O6S/c1-10-4-3-5-11(8-10)9-28-19(26)20-12-6-7-29-15(12)16-21-13(18(25)27-2)14(23)17(24)22-16/h3-8,23H,9H2,1-2H3,(H,20,26)(H,21,22,24)

InChIKey

NQFZAMMYPZTZCQ-UHFFFAOYSA-N

Compound name

methyl 5-hydroxy-2-[3-[(3-methylphenyl)methoxycarbonylamino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylate

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]+	416.09108	194.1
[M+Na]+	438.07302	201.6
[M-H]-	414.07652	200.1
[M+NH4]+	433.11762	202.3
[M+K]+	454.04696	196.8
[M+H-H2O]+	398.08106	185.4
[M+HCOO]-	460.08200	209.0
[M+CH3COO]-	474.09765	218.8
[M+Na-2H]-	436.05847	192.0
[M]+	415.08325	199.0
[M]-	415.08435	199.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

416.09108

194.1

[M+Na]+

438.07302

201.6

[M-H]-

414.07652

200.1

[M+NH4]+

433.11762

202.3

[M+K]+

454.04696

196.8

[M+H-H2O]+

398.08106

185.4

[M+HCOO]-

460.08200

209.0

[M+CH3COO]-

474.09765

218.8

[M+Na-2H]-

436.05847

192.0

[M]+

415.08325

199.0

[M]-

415.08435

199.0

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

Schembl13647166

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe