CID 5274353

D-arabinitol, 1,4-anhydro-1-c-(5-cyano-3-pyridinyl)-, (1s)-

Structural Information

Molecular Formula
C11H12N2O4
SMILES
C1=C(C=NC=C1[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O)C#N
InChI
InChI=1S/C11H12N2O4/c12-2-6-1-7(4-13-3-6)11-10(16)9(15)8(5-14)17-11/h1,3-4,8-11,14-16H,5H2/t8-,9-,10+,11+/m1/s1
InChIKey
SAAMGCIISNTKNO-ZNSHCXBVSA-N
Compound name
5-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

236.07971 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.08699 149.2
[M+Na]+ 259.06893 159.1
[M-H]- 235.07243 150.9
[M+NH4]+ 254.11353 162.7
[M+K]+ 275.04287 155.7
[M+H-H2O]+ 219.07697 136.2
[M+HCOO]- 281.07791 163.5
[M+CH3COO]- 295.09356 195.3
[M+Na-2H]- 257.05438 151.2
[M]+ 236.07916 143.0
[M]- 236.08026 143.0
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.