CID 3059885

77385-01-4

Structural Information

Molecular Formula

C₁₂H₁₃ClN₂O₂

SMILES

CC1=C(C=CC(=C1)Cl)N2CCC(=O)N(C2=O)C

InChI

InChI=1S/C12H13ClN2O2/c1-8-7-9(13)3-4-10(8)15-6-5-11(16)14(2)12(15)17/h3-4,7H,5-6H2,1-2H3

InChIKey

KQYBIEOQYRCHLW-UHFFFAOYSA-N

Compound name

1-(4-chloro-2-methylphenyl)-3-methyl-1,3-diazinane-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 252.06656 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]+	253.073836	153.9
[M+Na]+	275.055778	164.2
[M-H]-	251.059284	158.2
[M+NH4]+	270.100383	169.8
[M+K]+	291.029718	159.4
[M+H-H2O]+	235.063820	146.5
[M+HCOO]-	297.064761	168.1
[M+CH3COO]-	311.080411	194.5
[M+Na-2H]-	273.041226	156.0
[M]+	252.06601142	154.4
[M]-	252.06710858	154.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe