CID 102973317

1598311-69-3

Structural Information

Molecular Formula
C9H12ClN3O2
SMILES
CCOC(=O)C1=CN=C(N=C1CCl)NC
InChI
InChI=1S/C9H12ClN3O2/c1-3-15-8(14)6-5-12-9(11-2)13-7(6)4-10/h5H,3-4H2,1-2H3,(H,11,12,13)
InChIKey
AKKDCWIHPJDCEZ-UHFFFAOYSA-N
Compound name
ethyl 4-(chloromethyl)-2-(methylamino)pyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

229.0618 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.06908 147.6
[M+Na]+ 252.05102 160.1
[M+NH4]+ 247.09562 154.3
[M+K]+ 268.02496 154.2
[M-H]- 228.05452 148.1
[M+Na-2H]- 250.03647 153.3
[M]+ 229.06125 149.5
[M]- 229.06235 149.5
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.