CID 16243724

2248325-40-6

Structural Information

Molecular Formula
C13H17NO3
SMILES
C1COCCC1(C(=O)O)NCC2=CC=CC=C2
InChI
InChI=1S/C13H17NO3/c15-12(16)13(6-8-17-9-7-13)14-10-11-4-2-1-3-5-11/h1-5,14H,6-10H2,(H,15,16)
InChIKey
NRROBNRPEIULMT-UHFFFAOYSA-N
Compound name
4-(benzylamino)oxane-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

235.12085 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.12813 154.3
[M+Na]+ 258.11007 164.7
[M+NH4]+ 253.15467 163.3
[M+K]+ 274.08401 157.3
[M-H]- 234.11357 158.9
[M+Na-2H]- 256.09552 161.9
[M]+ 235.12030 157.0
[M]- 235.12140 157.0
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.