CID 71433040

Methyl 3-(azetidin-3-yl)benzoate hydrochloride

Structural Information

Molecular Formula
C11H13NO2
SMILES
COC(=O)C1=CC=CC(=C1)C2CNC2
InChI
InChI=1S/C11H13NO2/c1-14-11(13)9-4-2-3-8(5-9)10-6-12-7-10/h2-5,10,12H,6-7H2,1H3
InChIKey
JHLQDXKTVTYSDO-UHFFFAOYSA-N
Compound name
methyl 3-(azetidin-3-yl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

191.09464 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.10192 139.6
[M+Na]+ 214.08386 145.1
[M-H]- 190.08736 143.3
[M+NH4]+ 209.12846 150.6
[M+K]+ 230.05780 145.8
[M+H-H2O]+ 174.09190 127.4
[M+HCOO]- 236.09284 158.6
[M+CH3COO]- 250.10849 183.4
[M+Na-2H]- 212.06931 144.0
[M]+ 191.09409 146.4
[M]- 191.09519 146.4
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