CID 71299192

1364663-42-2

Structural Information

Molecular Formula
C12H11BrO3
SMILES
COC(=O)C1(CC(=O)C1)C2=CC=C(C=C2)Br
InChI
InChI=1S/C12H11BrO3/c1-16-11(15)12(6-10(14)7-12)8-2-4-9(13)5-3-8/h2-5H,6-7H2,1H3
InChIKey
LURHGJIPPTYEDO-UHFFFAOYSA-N
Compound name
methyl 1-(4-bromophenyl)-3-oxocyclobutane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

281.98917 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.99645 143.7
[M+Na]+ 304.97839 153.9
[M-H]- 280.98189 153.1
[M+NH4]+ 300.02299 159.2
[M+K]+ 320.95233 146.9
[M+H-H2O]+ 264.98643 139.9
[M+HCOO]- 326.98737 163.4
[M+CH3COO]- 341.00302 197.4
[M+Na-2H]- 302.96384 150.2
[M]+ 281.98862 171.3
[M]- 281.98972 171.3
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