CID 1512648

1-(benzyloxycarbonylamino)-cyclobutyl-1-carboxylic acid

Structural Information

Molecular Formula
C13H15NO4
SMILES
C1CC(C1)(C(=O)O)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C13H15NO4/c15-11(16)13(7-4-8-13)14-12(17)18-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,14,17)(H,15,16)
InChIKey
GDJSFBNRXFOUEQ-UHFFFAOYSA-N
Compound name
1-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

249.10011 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.10739 157.4
[M+Na]+ 272.08933 160.4
[M-H]- 248.09283 162.0
[M+NH4]+ 267.13393 168.2
[M+K]+ 288.06327 162.2
[M+H-H2O]+ 232.09737 145.5
[M+HCOO]- 294.09831 177.3
[M+CH3COO]- 308.11396 193.5
[M+Na-2H]- 270.07478 161.2
[M]+ 249.09956 164.9
[M]- 249.10066 164.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe