CID 135449532

65004-42-4

Structural Information

Molecular Formula

C₁₀H₁₂N₄O

SMILES

CC1=CC(=O)NC(=N1)N2C(=CC(=N2)C)C

InChI

InChI=1S/C10H12N4O/c1-6-5-9(15)12-10(11-6)14-8(3)4-7(2)13-14/h4-5H,1-3H3,(H,11,12,15)

InChIKey

XIFVEJXUSTTZKD-UHFFFAOYSA-N

Compound name

2-(3,5-dimethylpyrazol-1-yl)-4-methyl-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 26
Patents: 204.1011 Da
Monoisotopic Mass: 0.9
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]+	205.108376	145.0
[M+Na]+	227.090318	157.0
[M-H]-	203.093824	146.5
[M+NH4]+	222.134923	160.5
[M+K]+	243.064258	152.4
[M+H-H2O]+	187.098360	136.5
[M+HCOO]-	249.099301	165.0
[M+CH3COO]-	263.114951	184.4
[M+Na-2H]-	225.075766	148.8
[M]+	204.10055142	146.0
[M]-	204.10164858	146.0

Literature stripe

literature stripe

Patent stripe

patents stripe