CID 177799577

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

Structural Information

Molecular Formula
C13H19NO4
SMILES
CC(C)(C)OC(=O)N1CC(=C1C(=O)O)C2CCC2
InChI
InChI=1S/C13H19NO4/c1-13(2,3)18-12(17)14-7-9(8-5-4-6-8)10(14)11(15)16/h8H,4-7H2,1-3H3,(H,15,16)
InChIKey
ZDICQKTTWRANFQ-UHFFFAOYSA-N
Compound name
3-cyclobutyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-azete-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

253.13141 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.138686 155.6
[M+Na]+ 276.120628 158.1
[M-H]- 252.124134 158.9
[M+NH4]+ 271.165233 157.6
[M+K]+ 292.094568 163.4
[M+H-H2O]+ 236.128670 139.7
[M+HCOO]- 298.129611 168.9
[M+CH3COO]- 312.145261 203.8
[M+Na-2H]- 274.106076 155.5
[M]+ 253.13086142 172.5
[M]- 253.13195858 172.5
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.