CID 25324128

1000931-22-5

Structural Information

Molecular Formula
C12H19NO4
SMILES
CC(C)(C)OC(=O)N1CC2CC(C2)(C1)C(=O)O
InChI
InChI=1S/C12H19NO4/c1-11(2,3)17-10(16)13-6-8-4-12(5-8,7-13)9(14)15/h8H,4-7H2,1-3H3,(H,14,15)
InChIKey
FCPFWYVZQPABSN-UHFFFAOYSA-N
Compound name
3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.1]heptane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

241.13141 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.138686 170.8
[M+Na]+ 264.120628 174.0
[M-H]- 240.124134 166.7
[M+NH4]+ 259.165233 185.8
[M+K]+ 280.094568 176.6
[M+H-H2O]+ 224.128670 162.4
[M+HCOO]- 286.129611 177.8
[M+CH3COO]- 300.145261 195.9
[M+Na-2H]- 262.106076 177.9
[M]+ 241.13086142 182.8
[M]- 241.13195858 182.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe