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]+ 330.121506 174.7
[M+Na]+ 352.103448 182.0
[M-H]- 328.106954 175.8
[M+NH4]+ 347.148053 187.0
[M+K]+ 368.077388 179.4
[M+H-H2O]+ 312.111490 167.4
[M+HCOO]- 374.112431 189.2
[M+CH3COO]- 388.128081 208.6
[M+Na-2H]- 350.088896 177.7
[M]+ 329.11368142 181.7
[M]- 329.11477858 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.