CID 91654464

Methyl 3-(3-chlorophenyl)-3-hydroxycyclobutane-1-carboxylate

Structural Information

Molecular Formula
C12H13ClO3
SMILES
COC(=O)C1CC(C1)(C2=CC(=CC=C2)Cl)O
InChI
InChI=1S/C12H13ClO3/c1-16-11(14)8-6-12(15,7-8)9-3-2-4-10(13)5-9/h2-5,8,15H,6-7H2,1H3
InChIKey
YLNSILSMJPPFDY-UHFFFAOYSA-N
Compound name
methyl 3-(3-chlorophenyl)-3-hydroxycyclobutane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

240.05533 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.062606 145.7
[M+Na]+ 263.044548 153.4
[M-H]- 239.048054 151.3
[M+NH4]+ 258.089153 159.3
[M+K]+ 279.018488 152.6
[M+H-H2O]+ 223.052590 136.6
[M+HCOO]- 285.053531 161.7
[M+CH3COO]- 299.069181 190.1
[M+Na-2H]- 261.029996 149.9
[M]+ 240.05478142 156.6
[M]- 240.05587858 156.6
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