CID 57063961

Tert-butyl 2-chloropyrimidine-4-carboxylate

Structural Information

Molecular Formula
C9H11ClN2O2
SMILES
CC(C)(C)OC(=O)C1=NC(=NC=C1)Cl
InChI
InChI=1S/C9H11ClN2O2/c1-9(2,3)14-7(13)6-4-5-11-8(10)12-6/h4-5H,1-3H3
InChIKey
DTBOSTXRCSWYRK-UHFFFAOYSA-N
Compound name
tert-butyl 2-chloropyrimidine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

214.0509 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.058176 143.4
[M+Na]+ 237.040118 153.1
[M-H]- 213.043624 144.7
[M+NH4]+ 232.084723 160.6
[M+K]+ 253.014058 150.4
[M+H-H2O]+ 197.048160 137.2
[M+HCOO]- 259.049101 158.8
[M+CH3COO]- 273.064751 184.6
[M+Na-2H]- 235.025566 150.1
[M]+ 214.05035142 147.5
[M]- 214.05144858 147.5
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

patents stripe