CID 2365885

2-(benzylamino)-5-chloropyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C12H10ClN3O2
SMILES
C1=CC=C(C=C1)CNC2=NC=C(C(=N2)C(=O)O)Cl
InChI
InChI=1S/C12H10ClN3O2/c13-9-7-15-12(16-10(9)11(17)18)14-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,17,18)(H,14,15,16)
InChIKey
RADJBUZJOJNGEO-UHFFFAOYSA-N
Compound name
2-(benzylamino)-5-chloropyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

263.04614 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.05342 154.9
[M+Na]+ 286.03536 163.5
[M-H]- 262.03886 157.8
[M+NH4]+ 281.07996 168.5
[M+K]+ 302.00930 158.0
[M+H-H2O]+ 246.04340 146.7
[M+HCOO]- 308.04434 171.8
[M+CH3COO]- 322.05999 194.0
[M+Na-2H]- 284.02081 161.1
[M]+ 263.04559 156.1
[M]- 263.04669 156.1
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.