CID 7129404

(1r,2s,3r)-4-amino-1-(2-phenyl-2h-1,2,3-triazol-4-yl)butane-1,2,3-triol

Structural Information

Molecular Formula
C12H16N4O3
SMILES
C1=CC=C(C=C1)N2N=CC(=N2)[C@H]([C@H]([C@@H](CN)O)O)O
InChI
InChI=1S/C12H16N4O3/c13-6-10(17)12(19)11(18)9-7-14-16(15-9)8-4-2-1-3-5-8/h1-5,7,10-12,17-19H,6,13H2/t10-,11-,12+/m1/s1
InChIKey
RFLWNLAGEPXFTL-UTUOFQBUSA-N
Compound name
(1R,2S,3R)-4-amino-1-(2-phenyltriazol-4-yl)butane-1,2,3-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.12225 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.129526 158.6
[M+Na]+ 287.111468 163.5
[M-H]- 263.114974 157.4
[M+NH4]+ 282.156073 169.7
[M+K]+ 303.085408 160.3
[M+H-H2O]+ 247.119510 149.9
[M+HCOO]- 309.120451 174.1
[M+CH3COO]- 323.136101 191.4
[M+Na-2H]- 285.096916 159.4
[M]+ 264.12170142 154.9
[M]- 264.12279858 154.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.