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
8
Annotation Hits

178
References

82587
Patents

251.02283 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.030106 147.5
[M+Na]+ 274.012048 157.0
[M-H]- 250.015554 146.7
[M+NH4]+ 269.056653 162.5
[M+K]+ 289.985988 151.3
[M+H-H2O]+ 234.020090 141.6
[M+HCOO]- 296.021031 159.4
[M+CH3COO]- 310.036681 190.1
[M+Na-2H]- 271.997496 152.3
[M]+ 251.02228142 149.8
[M]- 251.02337858 149.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe