CID 452141

2'-(1,2,4-triazol)dt

Structural Information

Molecular Formula
C12H15N5O4
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2[C@@H](C[C@H](O2)CO)N3C=NC=N3
InChI
InChI=1S/C12H15N5O4/c1-7-3-16(12(20)15-10(7)19)11-9(2-8(4-18)21-11)17-6-13-5-14-17/h3,5-6,8-9,11,18H,2,4H2,1H3,(H,15,19,20)/t8-,9+,11+/m0/s1
InChIKey
OBRCICQZBQRQAJ-IQJOONFLSA-N
Compound name
1-[(2R,3R,5S)-5-(hydroxymethyl)-3-(1,2,4-triazol-1-yl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

293.1124 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.11968 165.2
[M+Na]+ 316.10162 175.4
[M-H]- 292.10512 168.2
[M+NH4]+ 311.14622 174.8
[M+K]+ 332.07556 171.6
[M+H-H2O]+ 276.10966 155.9
[M+HCOO]- 338.11060 180.6
[M+CH3COO]- 352.12625 175.7
[M+Na-2H]- 314.08707 164.4
[M]+ 293.11185 165.5
[M]- 293.11295 165.5
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