CID 135435138

Chembl54584

Structural Information

Molecular Formula

C₁₄H₁₆ClN₃O

SMILES

CC(C)(C)C1=CC=C(C=C1)C2=C(C(=O)NC(=N2)N)Cl

InChI

InChI=1S/C14H16ClN3O/c1-14(2,3)9-6-4-8(5-7-9)11-10(15)12(19)18-13(16)17-11/h4-7H,1-3H3,(H3,16,17,18,19)

InChIKey

QJDDDSTYSDHVSB-UHFFFAOYSA-N

Compound name

2-amino-4-(4-tert-butylphenyl)-5-chloro-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 277.09818 Da
Monoisotopic Mass: 2.8
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]+	278.105456	164.6
[M+Na]+	300.087398	175.2
[M-H]-	276.090904	167.8
[M+NH4]+	295.132003	178.5
[M+K]+	316.061338	168.3
[M+H-H2O]+	260.095440	157.3
[M+HCOO]-	322.096381	179.3
[M+CH3COO]-	336.112031	198.6
[M+Na-2H]-	298.072846	168.9
[M]+	277.09763142	165.0
[M]-	277.09872858	165.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.