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]+ 222.112476 148.6
[M+Na]+ 244.094418 153.4
[M-H]- 220.097924 154.1
[M+NH4]+ 239.139023 167.6
[M+K]+ 260.068358 152.3
[M+H-H2O]+ 204.102460 142.5
[M+HCOO]- 266.103401 169.9
[M+CH3COO]- 280.119051 184.6
[M+Na-2H]- 242.079866 154.1
[M]+ 221.10465142 146.2
[M]- 221.10574858 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.