CID 129556

Niazirin

Structural Information

Molecular Formula
C14H17NO5
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)CC#N)O)O)O
InChI
InChI=1S/C14H17NO5/c1-8-11(16)12(17)13(18)14(19-8)20-10-4-2-9(3-5-10)6-7-15/h2-5,8,11-14,16-18H,6H2,1H3/t8-,11-,12+,13+,14-/m0/s1
InChIKey
OBJREHLZEIEGDU-CNJBRALLSA-N
Compound name
2-[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

32
Patents

279.1107 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.11798 161.7
[M+Na]+ 302.09992 172.1
[M+NH4]+ 297.14452 164.3
[M+K]+ 318.07386 165.0
[M-H]- 278.10342 156.9
[M+Na-2H]- 300.08537 162.4
[M]+ 279.11015 160.8
[M]- 279.11125 160.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe