CID 704896

175205-07-9

Structural Information

Molecular Formula

C₆H₈N₂O₂S

SMILES

COCC1=CC(=O)NC(=S)N1

InChI

InChI=1S/C6H8N2O2S/c1-10-3-4-2-5(9)8-6(11)7-4/h2H,3H2,1H3,(H2,7,8,9,11)

InChIKey

YNVMVIUSRGXSEN-UHFFFAOYSA-N

Compound name

6-(methoxymethyl)-2-sulfanylidene-1H-pyrimidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 6
Patents: 172.03065 Da
Monoisotopic Mass: -0.7
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]+	173.03793	131.5
[M+Na]+	195.01987	141.9
[M-H]-	171.02337	130.6
[M+NH4]+	190.06447	148.8
[M+K]+	210.99381	137.2
[M+H-H2O]+	155.02791	125.6
[M+HCOO]-	217.02885	147.0
[M+CH3COO]-	231.04450	171.1
[M+Na-2H]-	193.00532	135.4
[M]+	172.03010	131.9
[M]-	172.03120	131.9

Literature stripe

literature stripe

Patent stripe

patents stripe