CID 11977091

Tert-butyl n-(5-bromopyrimidin-2-yl)-n-[(tert-butoxy)carbonyl]carbamate

Structural Information

Molecular Formula
C14H20BrN3O4
SMILES
CC(C)(C)OC(=O)N(C1=NC=C(C=N1)Br)C(=O)OC(C)(C)C
InChI
InChI=1S/C14H20BrN3O4/c1-13(2,3)21-11(19)18(12(20)22-14(4,5)6)10-16-7-9(15)8-17-10/h7-8H,1-6H3
InChIKey
GDKYABNFMXOTAN-UHFFFAOYSA-N
Compound name
tert-butyl N-(5-bromopyrimidin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

101
Patents

373.06372 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.07100 175.0
[M+Na]+ 396.05294 184.3
[M-H]- 372.05644 180.1
[M+NH4]+ 391.09754 189.1
[M+K]+ 412.02688 175.8
[M+H-H2O]+ 356.06098 173.1
[M+HCOO]- 418.06192 190.8
[M+CH3COO]- 432.07757 214.3
[M+Na-2H]- 394.03839 180.6
[M]+ 373.06317 198.2
[M]- 373.06427 198.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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