CID 135410098

35252-94-9

Structural Information

Molecular Formula

C₈H₁₁ClN₂O

SMILES

CC(C)C1=NC(=CC(=O)N1)CCl

InChI

InChI=1S/C8H11ClN2O/c1-5(2)8-10-6(4-9)3-7(12)11-8/h3,5H,4H2,1-2H3,(H,10,11,12)

InChIKey

ZKCAVUYFKJKMRI-UHFFFAOYSA-N

Compound name

4-(chloromethyl)-2-propan-2-yl-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 47
Patents: 186.05598 Da
Monoisotopic Mass: 0.7
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]+	187.063256	135.8
[M+Na]+	209.045198	145.9
[M-H]-	185.048704	135.7
[M+NH4]+	204.089803	153.6
[M+K]+	225.019138	141.6
[M+H-H2O]+	169.053240	129.9
[M+HCOO]-	231.054181	151.4
[M+CH3COO]-	245.069831	179.2
[M+Na-2H]-	207.030646	141.1
[M]+	186.05543142	137.2
[M]-	186.05652858	137.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe