CID 167722853

Rac-methyl (1r,3r)-3-amino-1-(2,6-difluorophenyl)cyclobutane-1-carboxylate hydrochloride

Structural Information

Molecular Formula
C12H13F2NO2
SMILES
COC(=O)C1(CC(C1)N)C2=C(C=CC=C2F)F
InChI
InChI=1S/C12H13F2NO2/c1-17-11(16)12(5-7(15)6-12)10-8(13)3-2-4-9(10)14/h2-4,7H,5-6,15H2,1H3
InChIKey
HMIDQYWZBGOHFJ-UHFFFAOYSA-N
Compound name
methyl 3-amino-1-(2,6-difluorophenyl)cyclobutane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

241.09143 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.09871 153.1
[M+Na]+ 264.08065 160.3
[M-H]- 240.08415 157.2
[M+NH4]+ 259.12525 165.9
[M+K]+ 280.05459 160.7
[M+H-H2O]+ 224.08869 140.5
[M+HCOO]- 286.08963 172.6
[M+CH3COO]- 300.10528 197.5
[M+Na-2H]- 262.06610 154.8
[M]+ 241.09088 158.7
[M]- 241.09198 158.7
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.