CID 3058455

Ethyl ((6-chloro-4-pyrimidinyl)amino)oxoacetate

Structural Information

Molecular Formula
C8H8ClN3O3
SMILES
CCOC(=O)C(=O)NC1=CC(=NC=N1)Cl
InChI
InChI=1S/C8H8ClN3O3/c1-2-15-8(14)7(13)12-6-3-5(9)10-4-11-6/h3-4H,2H2,1H3,(H,10,11,12,13)
InChIKey
OZMPERPPSYTMBL-UHFFFAOYSA-N
Compound name
ethyl 2-[(6-chloropyrimidin-4-yl)amino]-2-oxoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

229.02542 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.03270 144.5
[M+Na]+ 252.01464 153.3
[M-H]- 228.01814 145.8
[M+NH4]+ 247.05924 160.5
[M+K]+ 267.98858 150.8
[M+H-H2O]+ 212.02268 137.6
[M+HCOO]- 274.02362 162.4
[M+CH3COO]- 288.03927 187.6
[M+Na-2H]- 250.00009 150.3
[M]+ 229.02487 148.1
[M]- 229.02597 148.1
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

patents stripe