CID 67508268

Tert-butyl n-[1-(5-bromopyrimidin-2-yl)cyclopropyl]carbamate

Structural Information

Molecular Formula

C₁₂H₁₆BrN₃O₂

SMILES

CC(C)(C)OC(=O)NC1(CC1)C2=NC=C(C=N2)Br

InChI

InChI=1S/C12H16BrN3O2/c1-11(2,3)18-10(17)16-12(4-5-12)9-14-6-8(13)7-15-9/h6-7H,4-5H2,1-3H3,(H,16,17)

InChIKey

GNXMOPWLBKTBTB-UHFFFAOYSA-N

Compound name

tert-butyl N-[1-(5-bromopyrimidin-2-yl)cyclopropyl]carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 39
Patents: 313.0426 Da
Monoisotopic Mass: 1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	314.049876	166.5
[M+Na]+	336.031818	178.7
[M-H]-	312.035324	174.0
[M+NH4]+	331.076423	179.8
[M+K]+	352.005758	167.5
[M+H-H2O]+	296.039860	165.5
[M+HCOO]-	358.040801	184.7
[M+CH3COO]-	372.056451	203.7
[M+Na-2H]-	334.017266	174.4
[M]+	313.04205142	188.1
[M]-	313.04314858	188.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe