CID 492788

Schembl6641583

Structural Information

Molecular Formula

C₉H₈ClN₃OS

SMILES

C1=COC=C1CSC2=NC(=CC(=N2)Cl)N

InChI

InChI=1S/C9H8ClN3OS/c10-7-3-8(11)13-9(12-7)15-5-6-1-2-14-4-6/h1-4H,5H2,(H2,11,12,13)

InChIKey

YECPSDGLBFDWLG-UHFFFAOYSA-N

Compound name

6-chloro-2-(furan-3-ylmethylsulfanyl)pyrimidin-4-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 241.00766 Da
Monoisotopic Mass: 2.2
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]+	242.01494	148.5
[M+Na]+	263.99688	159.6
[M-H]-	240.00038	153.7
[M+NH4]+	259.04148	165.2
[M+K]+	279.97082	155.3
[M+H-H2O]+	224.00492	141.7
[M+HCOO]-	286.00586	162.8
[M+CH3COO]-	300.02151	161.6
[M+Na-2H]-	261.98233	151.4
[M]+	241.00711	152.7
[M]-	241.00821	152.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe