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]+ 219.068356 145.4
[M+Na]+ 241.050298 154.6
[M-H]- 217.053804 148.9
[M+NH4]+ 236.094903 161.8
[M+K]+ 257.024238 148.9
[M+H-H2O]+ 201.058340 137.0
[M+HCOO]- 263.059281 163.0
[M+CH3COO]- 277.074931 157.9
[M+Na-2H]- 239.035746 153.5
[M]+ 218.06053142 147.0
[M]- 218.06162858 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.