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

1765
Patents

136.10005 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.10733 129.1
[M+Na]+ 159.08927 137.6
[M-H]- 135.09277 130.2
[M+NH4]+ 154.13387 148.5
[M+K]+ 175.06321 136.2
[M+H-H2O]+ 119.09731 122.6
[M+HCOO]- 181.09825 149.8
[M+CH3COO]- 195.11390 173.5
[M+Na-2H]- 157.07472 138.6
[M]+ 136.09950 129.1
[M]- 136.10060 129.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe