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]+ 241.06261 145.7
[M+Na]+ 263.04455 153.4
[M-H]- 239.04805 151.3
[M+NH4]+ 258.08915 159.3
[M+K]+ 279.01849 152.6
[M+H-H2O]+ 223.05259 136.6
[M+HCOO]- 285.05353 161.7
[M+CH3COO]- 299.06918 190.1
[M+Na-2H]- 261.03000 149.9
[M]+ 240.05478 156.6
[M]- 240.05588 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