CID 55276030

1-[4-(pyrimidin-5-yl)phenyl]ethan-1-amine dihydrochloride

Structural Information

Molecular Formula
C12H13N3
SMILES
C[C@H](C1=CC=C(C=C1)C2=CN=CN=C2)N
InChI
InChI=1S/C12H13N3/c1-9(13)10-2-4-11(5-3-10)12-6-14-8-15-7-12/h2-9H,13H2,1H3/t9-/m1/s1
InChIKey
AEJFWHRDKIKKDQ-SECBINFHSA-N
Compound name
(1R)-1-(4-pyrimidin-5-ylphenyl)ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

199.11095 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.118226 144.4
[M+Na]+ 222.100168 151.8
[M-H]- 198.103674 148.0
[M+NH4]+ 217.144773 160.1
[M+K]+ 238.074108 147.9
[M+H-H2O]+ 182.108210 135.6
[M+HCOO]- 244.109151 166.2
[M+CH3COO]- 258.124801 156.5
[M+Na-2H]- 220.085616 151.3
[M]+ 199.11040142 141.8
[M]- 199.11149858 141.8
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.