CID 167715813

3-tert-butyl 1-methyl 5-formyl-3-azabicyclo[3.1.1]heptane-1,3-dicarboxylate

Structural Information

Molecular Formula
C14H21NO5
SMILES
CC(C)(C)OC(=O)N1CC2(CC(C2)(C1)C(=O)OC)C=O
InChI
InChI=1S/C14H21NO5/c1-12(2,3)20-11(18)15-7-13(9-16)5-14(6-13,8-15)10(17)19-4/h9H,5-8H2,1-4H3
InChIKey
BEWGGGISCWFZOU-UHFFFAOYSA-N
Compound name
3-O-tert-butyl 1-O-methyl 5-formyl-3-azabicyclo[3.1.1]heptane-1,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.14197 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.14925 181.3
[M+Na]+ 306.13119 185.1
[M-H]- 282.13469 178.3
[M+NH4]+ 301.17579 197.0
[M+K]+ 322.10513 188.0
[M+H-H2O]+ 266.13923 173.0
[M+HCOO]- 328.14017 189.2
[M+CH3COO]- 342.15582 204.2
[M+Na-2H]- 304.11664 189.2
[M]+ 283.14142 196.6
[M]- 283.14252 196.6
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.