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]+ 200.11823 144.4
[M+Na]+ 222.10017 151.8
[M-H]- 198.10367 148.0
[M+NH4]+ 217.14477 160.1
[M+K]+ 238.07411 147.9
[M+H-H2O]+ 182.10821 135.6
[M+HCOO]- 244.10915 166.2
[M+CH3COO]- 258.12480 156.5
[M+Na-2H]- 220.08562 151.3
[M]+ 199.11040 141.8
[M]- 199.11150 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.