CID 138040068

Rac-(1r,2s,4s)-2-(aminomethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid hydrochloride

Structural Information

Molecular Formula
C8H13NO3
SMILES
C1C[C@H]2[C@@](C[C@@H]1O2)(CN)C(=O)O
InChI
InChI=1S/C8H13NO3/c9-4-8(7(10)11)3-5-1-2-6(8)12-5/h5-6H,1-4,9H2,(H,10,11)/t5-,6+,8-/m1/s1
InChIKey
IRAVVVHXZUYOJP-GKROBHDKSA-N
Compound name
(1S,2R,4R)-2-(aminomethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

171.08954 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.09682 135.9
[M+Na]+ 194.07876 142.6
[M-H]- 170.08226 137.6
[M+NH4]+ 189.12336 160.6
[M+K]+ 210.05270 142.0
[M+H-H2O]+ 154.08680 132.8
[M+HCOO]- 216.08774 155.1
[M+CH3COO]- 230.10339 177.0
[M+Na-2H]- 192.06421 140.4
[M]+ 171.08899 134.0
[M]- 171.09009 134.0
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.