CID 3003821

1079-42-1

Structural Information

Molecular Formula

C₈H₁₁N₃O₂S

SMILES

CC1=C(C(=S)N=C(N1)N)CCC(=O)O

InChI

InChI=1S/C8H11N3O2S/c1-4-5(2-3-6(12)13)7(14)11-8(9)10-4/h2-3H2,1H3,(H,12,13)(H3,9,10,11,14)

InChIKey

JJOFZKIXHUDVKL-UHFFFAOYSA-N

Compound name

3-(2-amino-6-methyl-4-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 213.0572 Da
Monoisotopic Mass: -0.6
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]+	214.06448	144.6
[M+Na]+	236.04642	153.6
[M-H]-	212.04992	143.1
[M+NH4]+	231.09102	159.6
[M+K]+	252.02036	148.4
[M+H-H2O]+	196.05446	138.1
[M+HCOO]-	258.05540	158.5
[M+CH3COO]-	272.07105	183.7
[M+Na-2H]-	234.03187	145.1
[M]+	213.05665	143.6
[M]-	213.05775	143.6

Literature stripe

literature stripe

Patent stripe

patents stripe