CID 170917832

Tert-butyl 3-(difluoromethyl)-1-formyl-2-azabicyclo(2.1.1)hexane-2-carboxylate

Structural Information

Molecular Formula
C12H17F2NO3
SMILES
CC(C)(C)OC(=O)N1C(C2CC1(C2)C=O)C(F)F
InChI
InChI=1S/C12H17F2NO3/c1-11(2,3)18-10(17)15-8(9(13)14)7-4-12(15,5-7)6-16/h6-9H,4-5H2,1-3H3
InChIKey
TYQBRXMGDCZCGN-UHFFFAOYSA-N
Compound name
tert-butyl 3-(difluoromethyl)-1-formyl-2-azabicyclo[2.1.1]hexane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

261.11765 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.12493 171.5
[M+Na]+ 284.10687 177.5
[M-H]- 260.11037 169.0
[M+NH4]+ 279.15147 189.7
[M+K]+ 300.08081 178.7
[M+H-H2O]+ 244.11491 163.6
[M+HCOO]- 306.11585 182.6
[M+CH3COO]- 320.13150 200.6
[M+Na-2H]- 282.09232 173.7
[M]+ 261.11710 184.2
[M]- 261.11820 184.2
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.