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]+ 237.086986 149.2
[M+Na]+ 259.068928 159.1
[M-H]- 235.072434 150.9
[M+NH4]+ 254.113533 162.7
[M+K]+ 275.042868 155.7
[M+H-H2O]+ 219.076970 136.2
[M+HCOO]- 281.077911 163.5
[M+CH3COO]- 295.093561 195.3
[M+Na-2H]- 257.054376 151.2
[M]+ 236.07916142 143.0
[M]- 236.08025858 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.