CID 708732

374104-63-9

Structural Information

Molecular Formula

C₁₃H₉ClN₂S

SMILES

CC1=CC=C(C=C1)C2=CSC3=C2C(=NC=N3)Cl

InChI

InChI=1S/C13H9ClN2S/c1-8-2-4-9(5-3-8)10-6-17-13-11(10)12(14)15-7-16-13/h2-7H,1H3

InChIKey

IJQIOVCRRZEROH-UHFFFAOYSA-N

Compound name

4-chloro-5-(4-methylphenyl)thieno[2,3-d]pyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 9
Patents: 260.0175 Da
Monoisotopic Mass: 4.5
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]+	261.02478	153.9
[M+Na]+	283.00672	172.1
[M+NH4]+	278.05132	164.7
[M+K]+	298.98066	162.0
[M-H]-	259.01022	159.3
[M+Na-2H]-	280.99217	163.8
[M]+	260.01695	159.1
[M]-	260.01805	159.1

Literature stripe

literature stripe

Patent stripe

patents stripe