CID 72698853

1203683-15-1

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

191.09464 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.101916 139.6
[M+Na]+ 214.083858 145.1
[M-H]- 190.087364 143.3
[M+NH4]+ 209.128463 150.6
[M+K]+ 230.057798 145.8
[M+H-H2O]+ 174.091900 127.4
[M+HCOO]- 236.092841 158.6
[M+CH3COO]- 250.108491 183.4
[M+Na-2H]- 212.069306 144.0
[M]+ 191.09409142 146.4
[M]- 191.09518858 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