CID 12461862

5-bromo-4-(tert-butyl)pyrimidine

Structural Information

Molecular Formula
C8H11BrN2
SMILES
CC(C)(C)C1=NC=NC=C1Br
InChI
InChI=1S/C8H11BrN2/c1-8(2,3)7-6(9)4-10-5-11-7/h4-5H,1-3H3
InChIKey
ROCULZFCNXRIKL-UHFFFAOYSA-N
Compound name
5-bromo-4-tert-butylpyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

214.01056 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.01784 137.8
[M+Na]+ 236.99978 150.4
[M-H]- 213.00328 142.0
[M+NH4]+ 232.04438 158.2
[M+K]+ 252.97372 139.9
[M+H-H2O]+ 197.00782 137.8
[M+HCOO]- 259.00876 156.4
[M+CH3COO]- 273.02441 185.0
[M+Na-2H]- 234.98523 147.6
[M]+ 214.01001 156.9
[M]- 214.01111 156.9
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

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