CID 2820060

Maybridge4_002179

Structural Information

Molecular Formula

C₁₄H₁₂N₄O₃S

SMILES

C1=COC(=C1)CS(=O)(=O)C2=CN=C(N=C2N)C3=CC=NC=C3

InChI

InChI=1S/C14H12N4O3S/c15-13-12(22(19,20)9-11-2-1-7-21-11)8-17-14(18-13)10-3-5-16-6-4-10/h1-8H,9H2,(H2,15,17,18)

InChIKey

PSFYTEUACAVARZ-UHFFFAOYSA-N

Compound name

5-(furan-2-ylmethylsulfonyl)-2-pyridin-4-ylpyrimidin-4-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 0
Patents: 316.06302 Da
Monoisotopic Mass: 0.8
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]+	317.070296	170.3
[M+Na]+	339.052238	180.6
[M-H]-	315.055744	177.6
[M+NH4]+	334.096843	181.0
[M+K]+	355.026178	176.2
[M+H-H2O]+	299.060280	161.4
[M+HCOO]-	361.061221	187.0
[M+CH3COO]-	375.076871	181.7
[M+Na-2H]-	337.037686	174.7
[M]+	316.06247142	173.2
[M]-	316.06356858	173.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.