CID 6194

Uracil mustard

Structural Information

Molecular Formula

C₈H₁₁Cl₂N₃O₂

SMILES

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

InChI

InChI=1S/C8H11Cl2N3O2/c9-1-3-13(4-2-10)6-5-11-8(15)12-7(6)14/h5H,1-4H2,(H2,11,12,14,15)

InChIKey

IDPUKCWIGUEADI-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 178
References: 88337
Patents: 251.02283 Da
Monoisotopic Mass: 0.5
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]+	252.03011	148.6
[M+Na]+	274.01205	161.2
[M+NH4]+	269.05665	154.8
[M+K]+	289.98599	155.1
[M-H]-	250.01555	148.2
[M+Na-2H]-	271.99750	153.8
[M]+	251.02228	150.5
[M]-	251.02338	150.5

Literature stripe

literature stripe

Patent stripe

patents stripe