CID 63335074

3-(benzylamino)oxolane-3-carboxylic acid hydrochloride

Structural Information

Molecular Formula
C12H15NO3
SMILES
C1COCC1(C(=O)O)NCC2=CC=CC=C2
InChI
InChI=1S/C12H15NO3/c14-11(15)12(6-7-16-9-12)13-8-10-4-2-1-3-5-10/h1-5,13H,6-9H2,(H,14,15)
InChIKey
UZLSSCFGNVYENJ-UHFFFAOYSA-N
Compound name
3-(benzylamino)oxolane-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

221.1052 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.11248 148.6
[M+Na]+ 244.09442 153.4
[M-H]- 220.09792 154.1
[M+NH4]+ 239.13902 167.6
[M+K]+ 260.06836 152.3
[M+H-H2O]+ 204.10246 142.5
[M+HCOO]- 266.10340 169.9
[M+CH3COO]- 280.11905 184.6
[M+Na-2H]- 242.07987 154.1
[M]+ 221.10465 146.2
[M]- 221.10575 146.2
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.