CID 14117942

2-chloro-4-(thiophen-3-yl)pyrimidine

Structural Information

Molecular Formula

C₈H₅ClN₂S

SMILES

C1=CN=C(N=C1C2=CSC=C2)Cl

InChI

InChI=1S/C8H5ClN2S/c9-8-10-3-1-7(11-8)6-2-4-12-5-6/h1-5H

InChIKey

GMMIEOYPIKYMEE-UHFFFAOYSA-N

Compound name

2-chloro-4-thiophen-3-ylpyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 195.98619 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]+	196.99347	135.8
[M+Na]+	218.97541	147.5
[M-H]-	194.97891	140.8
[M+NH4]+	214.02001	156.0
[M+K]+	234.94935	142.7
[M+H-H2O]+	178.98345	129.3
[M+HCOO]-	240.98439	150.7
[M+CH3COO]-	255.00004	150.0
[M+Na-2H]-	216.96086	139.6
[M]+	195.98564	139.1
[M]-	195.98674	139.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe