CID 68216

Dopan

Structural Information

Molecular Formula
C9H13Cl2N3O2
SMILES
CC1=C(C(=O)NC(=O)N1)N(CCCl)CCCl
InChI
InChI=1S/C9H13Cl2N3O2/c1-6-7(8(15)13-9(16)12-6)14(4-2-10)5-3-11/h2-5H2,1H3,(H2,12,13,15,16)
InChIKey
SDTHIDMOBRXVOQ-UHFFFAOYSA-N
Compound name
5-[bis(2-chloroethyl)amino]-6-methyl-1H-pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

30
References

1182
Patents

265.03848 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.04576 152.2
[M+Na]+ 288.02770 162.2
[M-H]- 264.03120 151.6
[M+NH4]+ 283.07230 166.9
[M+K]+ 304.00164 156.2
[M+H-H2O]+ 248.03574 146.4
[M+HCOO]- 310.03668 163.7
[M+CH3COO]- 324.05233 194.3
[M+Na-2H]- 286.01315 155.7
[M]+ 265.03793 155.2
[M]- 265.03903 155.2
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