CID 3043569

Brn 3981078

Structural Information

Molecular Formula

C₁₂H₁₄N₄O₂S

SMILES

CC1=NC(=C(C=C1)S)NC2=CC(=NC(=N2)OC)OC

InChI

InChI=1S/C12H14N4O2S/c1-7-4-5-8(19)11(13-7)14-9-6-10(17-2)16-12(15-9)18-3/h4-6,19H,1-3H3,(H,13,14,15,16)

InChIKey

PUSBZEZQSRLMEY-UHFFFAOYSA-N

Compound name

2-[(2,6-dimethoxypyrimidin-4-yl)amino]-6-methylpyridine-3-thiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 278.08374 Da
Monoisotopic Mass: 2.5
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]+	279.091016	161.5
[M+Na]+	301.072958	171.9
[M-H]-	277.076464	165.3
[M+NH4]+	296.117563	174.4
[M+K]+	317.046898	167.5
[M+H-H2O]+	261.081000	152.4
[M+HCOO]-	323.081941	178.8
[M+CH3COO]-	337.097591	201.5
[M+Na-2H]-	299.058406	165.2
[M]+	278.08319142	167.0
[M]-	278.08428858	167.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.