CID 61385554

4-chloro-2-(2-phenylethyl)pyrimidine

Structural Information

Molecular Formula
C12H11ClN2
SMILES
C1=CC=C(C=C1)CCC2=NC=CC(=N2)Cl
InChI
InChI=1S/C12H11ClN2/c13-11-8-9-14-12(15-11)7-6-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2
InChIKey
QHMYIIBCWBRSEC-UHFFFAOYSA-N
Compound name
4-chloro-2-(2-phenylethyl)pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

218.06108 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.06836 145.4
[M+Na]+ 241.05030 154.6
[M-H]- 217.05380 148.9
[M+NH4]+ 236.09490 161.8
[M+K]+ 257.02424 148.9
[M+H-H2O]+ 201.05834 137.0
[M+HCOO]- 263.05928 163.0
[M+CH3COO]- 277.07493 157.9
[M+Na-2H]- 239.03575 153.5
[M]+ 218.06053 147.0
[M]- 218.06163 147.0
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.