CID 167738185

1-[(tert-butoxy)carbonyl]-3-phenyl-1,4-dihydroazete-2-carboxylic acid

Structural Information

Molecular Formula
C15H17NO4
SMILES
CC(C)(C)OC(=O)N1CC(=C1C(=O)O)C2=CC=CC=C2
InChI
InChI=1S/C15H17NO4/c1-15(2,3)20-14(19)16-9-11(12(16)13(17)18)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,17,18)
InChIKey
MYXPYPIAWKDEND-UHFFFAOYSA-N
Compound name
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenyl-2H-azete-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.11575 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.12303 163.6
[M+Na]+ 298.10497 169.0
[M-H]- 274.10847 167.6
[M+NH4]+ 293.14957 171.3
[M+K]+ 314.07891 170.4
[M+H-H2O]+ 258.11301 151.0
[M+HCOO]- 320.11395 180.5
[M+CH3COO]- 334.12960 199.1
[M+Na-2H]- 296.09042 165.5
[M]+ 275.11520 174.3
[M]- 275.11630 174.3
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.