CID 23254793

2-tert-butyl-4-chloro-5-iodopyrimidine

Structural Information

Molecular Formula
C8H10ClIN2
SMILES
CC(C)(C)C1=NC=C(C(=N1)Cl)I
InChI
InChI=1S/C8H10ClIN2/c1-8(2,3)7-11-4-5(10)6(9)12-7/h4H,1-3H3
InChIKey
LYGFPSSXCLWRMZ-UHFFFAOYSA-N
Compound name
2-tert-butyl-4-chloro-5-iodopyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.95773 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.96501 141.9
[M+Na]+ 318.94695 145.5
[M-H]- 294.95045 136.5
[M+NH4]+ 313.99155 155.7
[M+K]+ 334.92089 147.8
[M+H-H2O]+ 278.95499 132.6
[M+HCOO]- 340.95593 153.1
[M+CH3COO]- 354.97158 190.8
[M+Na-2H]- 316.93240 137.4
[M]+ 295.95718 141.9
[M]- 295.95828 141.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.