CID 2325048

5-chloro-2-[(2-phenylethyl)amino]pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C13H12ClN3O2
SMILES
C1=CC=C(C=C1)CCNC2=NC=C(C(=N2)C(=O)O)Cl
InChI
InChI=1S/C13H12ClN3O2/c14-10-8-16-13(17-11(10)12(18)19)15-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,18,19)(H,15,16,17)
InChIKey
IENXQMOXRHNNNW-UHFFFAOYSA-N
Compound name
5-chloro-2-(2-phenylethylamino)pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

277.0618 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.06908 159.4
[M+Na]+ 300.05102 167.6
[M-H]- 276.05452 162.1
[M+NH4]+ 295.09562 172.4
[M+K]+ 316.02496 161.9
[M+H-H2O]+ 260.05906 151.0
[M+HCOO]- 322.06000 176.0
[M+CH3COO]- 336.07565 196.9
[M+Na-2H]- 298.03647 165.1
[M]+ 277.06125 161.0
[M]- 277.06235 161.0
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

No patent data available for this compound.