CID 490381

Chembl336853

Structural Information

Molecular Formula
C9H12ClN5O4
SMILES
C1=C(C(=O)NC(=O)N1COCCO)C(CCl)N=[N+]=[N-]
InChI
InChI=1S/C9H12ClN5O4/c10-3-7(13-14-11)6-4-15(5-19-2-1-16)9(18)12-8(6)17/h4,7,16H,1-3,5H2,(H,12,17,18)
InChIKey
QIPWQVZCTUMYEU-UHFFFAOYSA-N
Compound name
5-(1-azido-2-chloroethyl)-1-(2-hydroxyethoxymethyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

289.05777 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.06505 158.6
[M+Na]+ 312.04699 166.4
[M-H]- 288.05049 159.8
[M+NH4]+ 307.09159 171.1
[M+K]+ 328.02093 157.8
[M+H-H2O]+ 272.05503 155.6
[M+HCOO]- 334.05597 179.8
[M+CH3COO]- 348.07162 195.8
[M+Na-2H]- 310.03244 166.5
[M]+ 289.05722 159.9
[M]- 289.05832 159.9
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