CID 66311323

4-chloro-5-iodo-2-(pentan-3-yl)pyrimidine

Structural Information

Molecular Formula
C9H12ClIN2
SMILES
CCC(CC)C1=NC=C(C(=N1)Cl)I
InChI
InChI=1S/C9H12ClIN2/c1-3-6(4-2)9-12-5-7(11)8(10)13-9/h5-6H,3-4H2,1-2H3
InChIKey
PIORREUOOMHITJ-UHFFFAOYSA-N
Compound name
4-chloro-5-iodo-2-pentan-3-ylpyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.97336 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.98064 144.8
[M+Na]+ 332.96258 147.2
[M-H]- 308.96608 138.8
[M+NH4]+ 328.00718 157.8
[M+K]+ 348.93652 149.3
[M+H-H2O]+ 292.97062 134.8
[M+HCOO]- 354.97156 156.3
[M+CH3COO]- 368.98721 194.7
[M+Na-2H]- 330.94803 138.2
[M]+ 309.97281 145.2
[M]- 309.97391 145.2
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.