CID 759149

774-07-2

Structural Information

Molecular Formula

C₇H₉N₃O₂S

SMILES

CCOC(=O)C1=C(NC(=S)N=C1)N

InChI

InChI=1S/C7H9N3O2S/c1-2-12-6(11)4-3-9-7(13)10-5(4)8/h3H,2H2,1H3,(H3,8,9,10,13)

InChIKey

DKTWKRWWQKVQQB-UHFFFAOYSA-N

Compound name

ethyl 6-amino-2-sulfanylidene-1H-pyrimidine-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 55
Patents: 199.04155 Da
Monoisotopic Mass: 0.4
XlogP (predicted)

Profile

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]+	200.04883	141.2
[M+Na]+	222.03077	151.8
[M+NH4]+	217.07537	147.4
[M+K]+	238.00471	145.6
[M-H]-	198.03427	141.0
[M+Na-2H]-	220.01622	145.1
[M]+	199.04100	142.7
[M]-	199.04210	142.7

Literature stripe

literature stripe

Patent stripe

patents stripe