CID 130940

Acycloazt

Structural Information

Molecular Formula
C9H13N5O4
SMILES
CC1=CN(C(=O)NC1=O)COC(CN=[N+]=[N-])CO
InChI
InChI=1S/C9H13N5O4/c1-6-3-14(9(17)12-8(6)16)5-18-7(4-15)2-11-13-10/h3,7,15H,2,4-5H2,1H3,(H,12,16,17)
InChIKey
QHHGZUNIBSYYTP-UHFFFAOYSA-N
Compound name
1-[(1-azido-3-hydroxypropan-2-yl)oxymethyl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

255.09676 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.10404 151.2
[M+Na]+ 278.08598 158.8
[M-H]- 254.08948 152.9
[M+NH4]+ 273.13058 164.4
[M+K]+ 294.05992 151.7
[M+H-H2O]+ 238.09402 147.4
[M+HCOO]- 300.09496 177.1
[M+CH3COO]- 314.11061 192.1
[M+Na-2H]- 276.07143 159.8
[M]+ 255.09621 150.6
[M]- 255.09731 150.6
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