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]+ 172.096816 135.9
[M+Na]+ 194.078758 142.6
[M-H]- 170.082264 137.6
[M+NH4]+ 189.123363 160.6
[M+K]+ 210.052698 142.0
[M+H-H2O]+ 154.086800 132.8
[M+HCOO]- 216.087741 155.1
[M+CH3COO]- 230.103391 177.0
[M+Na-2H]- 192.064206 140.4
[M]+ 171.08899142 134.0
[M]- 171.09008858 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.