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]+ 265.12953 158.6
[M+Na]+ 287.11147 163.5
[M-H]- 263.11497 157.4
[M+NH4]+ 282.15607 169.7
[M+K]+ 303.08541 160.3
[M+H-H2O]+ 247.11951 149.9
[M+HCOO]- 309.12045 174.1
[M+CH3COO]- 323.13610 191.4
[M+Na-2H]- 285.09692 159.4
[M]+ 264.12170 154.9
[M]- 264.12280 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.