CID 94597

2-t-butylpyrimidine

Structural Information

Molecular Formula

C₈H₁₂N₂

SMILES

CC(C)(C)C1=NC=CC=N1

InChI

InChI=1S/C8H12N2/c1-8(2,3)7-9-5-4-6-10-7/h4-6H,1-3H3

InChIKey

PXEJBTJCBLQUKS-UHFFFAOYSA-N

Compound name

2-tert-butylpyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1770
Patents: 136.10005 Da
Monoisotopic Mass: 1.3
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	129.1
[M+Na]+	159.089268	137.6
[M-H]-	135.092774	130.2
[M+NH4]+	154.133873	148.5
[M+K]+	175.063208	136.2
[M+H-H2O]+	119.097310	122.6
[M+HCOO]-	181.098251	149.8
[M+CH3COO]-	195.113901	173.5
[M+Na-2H]-	157.074716	138.6
[M]+	136.09950142	129.1
[M]-	136.10059858	129.1

Literature stripe

literature stripe

Patent stripe

patents stripe