CID 144037526

Tert-butyl n-(5-bromo-2-chloropyrimidin-4-yl)carbamate

Structural Information

Molecular Formula
C9H11BrClN3O2
SMILES
CC(C)(C)OC(=O)NC1=NC(=NC=C1Br)Cl
InChI
InChI=1S/C9H11BrClN3O2/c1-9(2,3)16-8(15)14-6-5(10)4-12-7(11)13-6/h4H,1-3H3,(H,12,13,14,15)
InChIKey
BKCXTTQRQOBXKA-UHFFFAOYSA-N
Compound name
tert-butyl N-(5-bromo-2-chloropyrimidin-4-yl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.97232 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.97960 154.6
[M+Na]+ 329.96154 167.3
[M-H]- 305.96504 158.8
[M+NH4]+ 325.00614 171.8
[M+K]+ 345.93548 155.0
[M+H-H2O]+ 289.96958 153.8
[M+HCOO]- 351.97052 168.9
[M+CH3COO]- 365.98617 199.4
[M+Na-2H]- 327.94699 162.1
[M]+ 306.97177 176.5
[M]- 306.97287 176.5
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.