CID 21959597

955112-52-4

Structural Information

Molecular Formula

C₁₀H₁₄ClN₃O₂

SMILES

CC(C)(C)OC(=O)N(C)C1=NC(=NC=C1)Cl

InChI

InChI=1S/C10H14ClN3O2/c1-10(2,3)16-9(15)14(4)7-5-6-12-8(11)13-7/h5-6H,1-4H3

InChIKey

ZNTAQUJSTLQNPT-UHFFFAOYSA-N

Compound name

tert-butyl N-(2-chloropyrimidin-4-yl)-N-methylcarbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 90
Patents: 243.07745 Da
Monoisotopic Mass: 2.2
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]+	244.08473	152.1
[M+Na]+	266.06667	160.7
[M-H]-	242.07017	154.8
[M+NH4]+	261.11127	168.5
[M+K]+	282.04061	159.0
[M+H-H2O]+	226.07471	145.2
[M+HCOO]-	288.07565	168.8
[M+CH3COO]-	302.09130	195.3
[M+Na-2H]-	264.05212	158.0
[M]+	243.07690	157.1
[M]-	243.07800	157.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe