CID 452536

3'-(dimetriazol)ddu

Structural Information

Molecular Formula
C13H17N5O4
SMILES
CC1=C(N(N=N1)[C@H]2C[C@@H](O[C@@H]2CO)N3C=CC(=O)NC3=O)C
InChI
InChI=1S/C13H17N5O4/c1-7-8(2)18(16-15-7)9-5-12(22-10(9)6-19)17-4-3-11(20)14-13(17)21/h3-4,9-10,12,19H,5-6H2,1-2H3,(H,14,20,21)/t9-,10+,12+/m0/s1
InChIKey
JBCSWTXPGPEVHU-HOSYDEDBSA-N
Compound name
1-[(2R,4S,5S)-4-(4,5-dimethyltriazol-1-yl)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

307.12805 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.13533 170.4
[M+Na]+ 330.11727 181.0
[M-H]- 306.12077 173.6
[M+NH4]+ 325.16187 179.7
[M+K]+ 346.09121 177.0
[M+H-H2O]+ 290.12531 161.3
[M+HCOO]- 352.12625 185.5
[M+CH3COO]- 366.14190 180.7
[M+Na-2H]- 328.10272 168.3
[M]+ 307.12750 171.4
[M]- 307.12860 171.4
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

No patent data available for this compound.