CID 3771857

N-benzyl-6-chloropyrimidin-4-amine

Structural Information

Molecular Formula
C11H10ClN3
SMILES
C1=CC=C(C=C1)CNC2=CC(=NC=N2)Cl
InChI
InChI=1S/C11H10ClN3/c12-10-6-11(15-8-14-10)13-7-9-4-2-1-3-5-9/h1-6,8H,7H2,(H,13,14,15)
InChIKey
XARFPUIPIOPYGA-UHFFFAOYSA-N
Compound name
N-benzyl-6-chloropyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

91
Patents

219.05632 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.063596 145.1
[M+Na]+ 242.045538 153.8
[M-H]- 218.049044 148.7
[M+NH4]+ 237.090143 161.1
[M+K]+ 258.019478 148.3
[M+H-H2O]+ 202.053580 136.6
[M+HCOO]- 264.054521 164.1
[M+CH3COO]- 278.070171 157.4
[M+Na-2H]- 240.030986 154.1
[M]+ 219.05577142 145.7
[M]- 219.05686858 145.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe