CID 452535

3'-(dimetriazol)dt

Structural Information

Molecular Formula
C14H19N5O4
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)N3C(=C(N=N3)C)C
InChI
InChI=1S/C14H19N5O4/c1-7-5-18(14(22)15-13(7)21)12-4-10(11(6-20)23-12)19-9(3)8(2)16-17-19/h5,10-12,20H,4,6H2,1-3H3,(H,15,21,22)/t10-,11+,12+/m0/s1
InChIKey
QXCIWWNXTTYTCQ-QJPTWQEYSA-N
Compound name
1-[(2R,4S,5S)-4-(4,5-dimethyltriazol-1-yl)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

321.1437 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.15098 175.5
[M+Na]+ 344.13292 186.5
[M-H]- 320.13642 178.9
[M+NH4]+ 339.17752 184.5
[M+K]+ 360.10686 182.3
[M+H-H2O]+ 304.14096 166.6
[M+HCOO]- 366.14190 190.2
[M+CH3COO]- 380.15755 203.9
[M+Na-2H]- 342.11837 172.2
[M]+ 321.14315 177.3
[M]- 321.14425 177.3
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