CID 494218

Nsc 296341

Structural Information

Molecular Formula
C11H14N3O5
SMILES
C1=CC2=[N+](NC(=O)N2C=C1)[C@H]3C([C@@H]([C@H](O3)CO)O)O
InChI
InChI=1S/C11H13N3O5/c15-5-6-8(16)9(17)10(19-6)14-7-3-1-2-4-13(7)11(18)12-14/h1-4,6,8-10,15-17H,5H2/p+1/t6-,8-,9?,10-/m1/s1
InChIKey
KQELTCZWIQIOJN-JLRHVRHOSA-O
Compound name
1-[(2R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2H-[1,2,4]triazolo[4,3-a]pyridin-1-ium-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.09335 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.10063 156.6
[M+Na]+ 291.08257 166.5
[M-H]- 267.08607 157.8
[M+NH4]+ 286.12717 169.7
[M+K]+ 307.05651 157.4
[M+H-H2O]+ 251.09061 152.7
[M+HCOO]- 313.09155 171.6
[M+CH3COO]- 327.10720 179.0
[M+Na-2H]- 289.06802 161.1
[M]+ 268.09280 155.6
[M]- 268.09390 155.6
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.