CID 565104

4-isobutylpyrimidine

Structural Information

Molecular Formula

C₈H₁₂N₂

SMILES

CC(C)CC1=NC=NC=C1

InChI

InChI=1S/C8H12N2/c1-7(2)5-8-3-4-9-6-10-8/h3-4,6-7H,5H2,1-2H3

InChIKey

FJQBYVHWRHVOLQ-UHFFFAOYSA-N

Compound name

4-(2-methylpropyl)pyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 226
Patents: 136.10005 Da
Monoisotopic Mass: 1.4
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]+	137.107326	128.4
[M+Na]+	159.089268	136.1
[M-H]-	135.092774	129.2
[M+NH4]+	154.133873	147.6
[M+K]+	175.063208	134.8
[M+H-H2O]+	119.097310	121.3
[M+HCOO]-	181.098251	149.7
[M+CH3COO]-	195.113901	174.6
[M+Na-2H]-	157.074716	136.2
[M]+	136.09950142	128.4
[M]-	136.10059858	128.4

Literature stripe

literature stripe

Patent stripe

patents stripe