CID 178200099

1-[(tert-butoxy)carbonyl]-3-[(4-chlorophenyl)methyl]azetidine-3-carboxylic acid

Structural Information

Molecular Formula
C16H20ClNO4
SMILES
CC(C)(C)OC(=O)N1CC(C1)(CC2=CC=C(C=C2)Cl)C(=O)O
InChI
InChI=1S/C16H20ClNO4/c1-15(2,3)22-14(21)18-9-16(10-18,13(19)20)8-11-4-6-12(17)7-5-11/h4-7H,8-10H2,1-3H3,(H,19,20)
InChIKey
NYJNBAKJVJMMJT-UHFFFAOYSA-N
Compound name
3-[(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.1081 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.11538 171.7
[M+Na]+ 348.09732 177.7
[M-H]- 324.10082 175.5
[M+NH4]+ 343.14192 180.4
[M+K]+ 364.07126 177.3
[M+H-H2O]+ 308.10536 161.3
[M+HCOO]- 370.10630 182.8
[M+CH3COO]- 384.12195 205.4
[M+Na-2H]- 346.08277 173.6
[M]+ 325.10755 183.9
[M]- 325.10865 183.9
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.