CID 490384

Chembl334434

Structural Information

Molecular Formula
C10H14ClN5O5
SMILES
C1=C(C(=O)NC(=O)N1COC(CO)CO)C(CCl)N=[N+]=[N-]
InChI
InChI=1S/C10H14ClN5O5/c11-1-8(14-15-12)7-2-16(10(20)13-9(7)19)5-21-6(3-17)4-18/h2,6,8,17-18H,1,3-5H2,(H,13,19,20)
InChIKey
CADZAYUQNRSRCO-UHFFFAOYSA-N
Compound name
5-(1-azido-2-chloroethyl)-1-(1,3-dihydroxypropan-2-yloxymethyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

319.06836 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.07564 164.4
[M+Na]+ 342.05758 170.9
[M-H]- 318.06108 164.3
[M+NH4]+ 337.10218 174.9
[M+K]+ 358.03152 162.4
[M+H-H2O]+ 302.06562 161.5
[M+HCOO]- 364.06656 183.2
[M+CH3COO]- 378.08221 199.3
[M+Na-2H]- 340.04303 170.6
[M]+ 319.06781 165.1
[M]- 319.06891 165.1
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