CID 170915427

Ethyl 2-({[(tert-butoxy)carbonyl]amino}methyl)-4-(chloromethyl)pyrimidine-5-carboxylate

Structural Information

Molecular Formula
C14H20ClN3O4
SMILES
CCOC(=O)C1=CN=C(N=C1CCl)CNC(=O)OC(C)(C)C
InChI
InChI=1S/C14H20ClN3O4/c1-5-21-12(19)9-7-16-11(18-10(9)6-15)8-17-13(20)22-14(2,3)4/h7H,5-6,8H2,1-4H3,(H,17,20)
InChIKey
GTAMTYBKJOVUGF-UHFFFAOYSA-N
Compound name
ethyl 4-(chloromethyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.11423 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.12151 174.7
[M+Na]+ 352.10345 182.0
[M-H]- 328.10695 175.8
[M+NH4]+ 347.14805 187.0
[M+K]+ 368.07739 179.4
[M+H-H2O]+ 312.11149 167.4
[M+HCOO]- 374.11243 189.2
[M+CH3COO]- 388.12808 208.6
[M+Na-2H]- 350.08890 177.7
[M]+ 329.11368 181.7
[M]- 329.11478 181.7
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.