CID 145962

Thyminalkamine

Structural Information

Molecular Formula

C₉H₁₃Cl₂N₃O₂

SMILES

C1=C(C(=O)NC(=O)N1)CN(CCCl)CCCl

InChI

InChI=1S/C9H13Cl2N3O2/c10-1-3-14(4-2-11)6-7-5-12-9(16)13-8(7)15/h5H,1-4,6H2,(H2,12,13,15,16)

InChIKey

DSNDKLPCPVXPMQ-UHFFFAOYSA-N

Compound name

5-[bis(2-chloroethyl)aminomethyl]-1H-pyrimidine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 9
Patents: 265.03848 Da
Monoisotopic Mass: -0.6
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]+	266.04576	152.0
[M+Na]+	288.02770	161.1
[M-H]-	264.03120	151.0
[M+NH4]+	283.07230	166.5
[M+K]+	304.00164	155.1
[M+H-H2O]+	248.03574	145.9
[M+HCOO]-	310.03668	163.5
[M+CH3COO]-	324.05233	193.1
[M+Na-2H]-	286.01315	156.3
[M]+	265.03793	154.7
[M]-	265.03903	154.7

Literature stripe

literature stripe

Patent stripe

patents stripe