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

20
Patents

214.0509 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.05818 143.4
[M+Na]+ 237.04012 153.1
[M-H]- 213.04362 144.7
[M+NH4]+ 232.08472 160.6
[M+K]+ 253.01406 150.4
[M+H-H2O]+ 197.04816 137.2
[M+HCOO]- 259.04910 158.8
[M+CH3COO]- 273.06475 184.6
[M+Na-2H]- 235.02557 150.1
[M]+ 214.05035 147.5
[M]- 214.05145 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