CID 452537

3'-(5-metriazol)dt

Structural Information

Molecular Formula
C13H17N5O4
SMILES
CC1=CN=NN1[C@H]2C[C@@H](O[C@@H]2CO)N3C=C(C(=O)NC3=O)C
InChI
InChI=1S/C13H17N5O4/c1-7-5-17(13(21)15-12(7)20)11-3-9(10(6-19)22-11)18-8(2)4-14-16-18/h4-5,9-11,19H,3,6H2,1-2H3,(H,15,20,21)/t9-,10+,11+/m0/s1
InChIKey
YJAYSYKRZDAHSE-HBNTYKKESA-N
Compound name
1-[(2R,4S,5S)-5-(hydroxymethyl)-4-(5-methyltriazol-1-yl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

307.12805 Da
Monoisotopic Mass

-1.1
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

patents stripe