CID 165985405

Rac-(1r,4s,5s)-4-(4-methylpyridin-3-yl)-2-oxabicyclo[2.1.1]hexane-5-carboxylic acid

Structural Information

Molecular Formula
C12H13NO3
SMILES
CC1=C(C=NC=C1)[C@@]23C[C@@H]([C@@H]2C(=O)O)OC3
InChI
InChI=1S/C12H13NO3/c1-7-2-3-13-5-8(7)12-4-9(16-6-12)10(12)11(14)15/h2-3,5,9-10H,4,6H2,1H3,(H,14,15)/t9-,10+,12-/m0/s1
InChIKey
BKGPEZUNWIEFOT-UMNHJUIQSA-N
Compound name
(1S,4R,5R)-4-(4-methylpyridin-3-yl)-2-oxabicyclo[2.1.1]hexane-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

219.08954 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.09682 149.1
[M+Na]+ 242.07876 155.8
[M-H]- 218.08226 152.0
[M+NH4]+ 237.12336 167.0
[M+K]+ 258.05270 157.4
[M+H-H2O]+ 202.08680 141.3
[M+HCOO]- 264.08774 164.2
[M+CH3COO]- 278.10339 161.1
[M+Na-2H]- 240.06421 155.3
[M]+ 219.08899 163.0
[M]- 219.09009 163.0
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.