CID 62915901

4-chloro-5-isopropyl-6-methylpyrimidine

Structural Information

Molecular Formula

C₈H₁₁ClN₂

SMILES

CC1=C(C(=NC=N1)Cl)C(C)C

InChI

InChI=1S/C8H11ClN2/c1-5(2)7-6(3)10-4-11-8(7)9/h4-5H,1-3H3

InChIKey

SIQQSLYQUGLKMN-UHFFFAOYSA-N

Compound name

4-chloro-6-methyl-5-propan-2-ylpyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 27
Patents: 170.06108 Da
Monoisotopic Mass: 2.7
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]+	171.068356	132.7
[M+Na]+	193.050298	143.0
[M-H]-	169.053804	134.0
[M+NH4]+	188.094903	151.9
[M+K]+	209.024238	139.7
[M+H-H2O]+	153.058340	126.6
[M+HCOO]-	215.059281	149.3
[M+CH3COO]-	229.074931	180.7
[M+Na-2H]-	191.035746	138.6
[M]+	170.06053142	135.2
[M]-	170.06162858	135.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe