CID 126815837

1-[(benzyloxy)carbonyl]-3,3-dimethylazetidine-2-carboxylic acid

Structural Information

Molecular Formula
C14H17NO4
SMILES
CC1(CN(C1C(=O)O)C(=O)OCC2=CC=CC=C2)C
InChI
InChI=1S/C14H17NO4/c1-14(2)9-15(11(14)12(16)17)13(18)19-8-10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3,(H,16,17)
InChIKey
NSZYTQBIBSFFHI-UHFFFAOYSA-N
Compound name
3,3-dimethyl-1-phenylmethoxycarbonylazetidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

263.11575 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.123026 160.7
[M+Na]+ 286.104968 166.1
[M-H]- 262.108474 164.6
[M+NH4]+ 281.149573 170.7
[M+K]+ 302.078908 167.5
[M+H-H2O]+ 246.113010 149.0
[M+HCOO]- 308.113951 178.1
[M+CH3COO]- 322.129601 196.4
[M+Na-2H]- 284.090416 162.5
[M]+ 263.11520142 170.6
[M]- 263.11629858 170.6
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.