CID 146082506

2-{3-iodobicyclo[1.1.1]pentan-1-yl}pyrimidine

Structural Information

Molecular Formula
C9H9IN2
SMILES
C1C2(CC1(C2)I)C3=NC=CC=N3
InChI
InChI=1S/C9H9IN2/c10-9-4-8(5-9,6-9)7-11-2-1-3-12-7/h1-3H,4-6H2
InChIKey
ACWYAFGSAXJNFO-UHFFFAOYSA-N
Compound name
2-(3-iodo-1-bicyclo[1.1.1]pentanyl)pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.98105 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.98833 143.8
[M+Na]+ 294.97027 145.0
[M-H]- 270.97377 142.3
[M+NH4]+ 290.01487 145.9
[M+K]+ 310.94421 153.5
[M+H-H2O]+ 254.97831 127.1
[M+HCOO]- 316.97925 153.5
[M+CH3COO]- 330.99490 212.5
[M+Na-2H]- 292.95572 144.7
[M]+ 271.98050 164.9
[M]- 271.98160 164.9
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.