CID 3068150

Isonitrin b

Structural Information

Molecular Formula
C8H9NO3
SMILES
C[C@H]([C@@]1(C=C([C@@H]2[C@H]1O2)[N+]#[C-])O)O
InChI
InChI=1S/C8H9NO3/c1-4(10)8(11)3-5(9-2)6-7(8)12-6/h3-4,6-7,10-11H,1H3/t4-,6-,7-,8-/m1/s1
InChIKey
ORZXXRGEVDJEIX-XVFCMESISA-N
Compound name
(1R,2R,5R)-2-[(1R)-1-hydroxyethyl]-4-isocyano-6-oxabicyclo[3.1.0]hex-3-en-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

167.05824 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.06552 134.9
[M+Na]+ 190.04746 146.9
[M+NH4]+ 185.09206 141.5
[M+K]+ 206.02140 142.9
[M-H]- 166.05096 136.2
[M+Na-2H]- 188.03291 138.4
[M]+ 167.05769 137.2
[M]- 167.05879 137.2
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