CID 71125216

Methyl 3-(1-aminocyclobutyl)benzoate hydrochloride

Structural Information

Molecular Formula
C12H15NO2
SMILES
COC(=O)C1=CC(=CC=C1)C2(CCC2)N
InChI
InChI=1S/C12H15NO2/c1-15-11(14)9-4-2-5-10(8-9)12(13)6-3-7-12/h2,4-5,8H,3,6-7,13H2,1H3
InChIKey
MCWSIIPUSMFCOF-UHFFFAOYSA-N
Compound name
methyl 3-(1-aminocyclobutyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

205.11028 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.11756 146.6
[M+Na]+ 228.09950 151.9
[M-H]- 204.10300 152.8
[M+NH4]+ 223.14410 160.3
[M+K]+ 244.07344 153.2
[M+H-H2O]+ 188.10754 135.4
[M+HCOO]- 250.10848 168.3
[M+CH3COO]- 264.12413 189.9
[M+Na-2H]- 226.08495 151.0
[M]+ 205.10973 153.7
[M]- 205.11083 153.7
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

patents stripe