CID 14117941

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

Structural Information

Molecular Formula

C₈H₅ClN₂S

SMILES

C1=CSC(=C1)C2=NC(=NC=C2)Cl

InChI

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

InChIKey

DTDHCBGOLGIIOA-UHFFFAOYSA-N

Compound name

2-chloro-4-thiophen-2-ylpyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 177
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]+	196.993466	135.8
[M+Na]+	218.975408	147.5
[M-H]-	194.978914	140.8
[M+NH4]+	214.020013	156.0
[M+K]+	234.949348	142.7
[M+H-H2O]+	178.983450	129.3
[M+HCOO]-	240.984391	150.7
[M+CH3COO]-	255.000041	150.0
[M+Na-2H]-	216.960856	139.6
[M]+	195.98564142	139.1
[M]-	195.98673858	139.1

Literature stripe

literature stripe

Patent stripe

patents stripe