CID 165889010

3-{1-[(benzyloxy)carbonyl]azetidin-3-yl}bicyclo[1.1.1]pentane-1-carboxylic acid

Structural Information

Molecular Formula
C17H19NO4
SMILES
C1C(CN1C(=O)OCC2=CC=CC=C2)C34CC(C3)(C4)C(=O)O
InChI
InChI=1S/C17H19NO4/c19-14(20)17-9-16(10-17,11-17)13-6-18(7-13)15(21)22-8-12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H,19,20)
InChIKey
VWGJAXDOFFSOQY-UHFFFAOYSA-N
Compound name
3-(1-phenylmethoxycarbonylazetidin-3-yl)bicyclo[1.1.1]pentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.1314 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.138676 187.3
[M+Na]+ 324.120618 187.5
[M-H]- 300.124124 191.3
[M+NH4]+ 319.165223 182.9
[M+K]+ 340.094558 193.8
[M+H-H2O]+ 284.128660 170.4
[M+HCOO]- 346.129601 193.2
[M+CH3COO]- 360.145251 236.3
[M+Na-2H]- 322.106066 187.0
[M]+ 301.13085142 212.2
[M]- 301.13194858 212.2
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.