CID 117458921

1260760-96-0

Structural Information

Molecular Formula
C12H13BrO3
SMILES
COC1=C(C=C(C=C1)Br)C2(CCC2)C(=O)O
InChI
InChI=1S/C12H13BrO3/c1-16-10-4-3-8(13)7-9(10)12(11(14)15)5-2-6-12/h3-4,7H,2,5-6H2,1H3,(H,14,15)
InChIKey
FNGBOKXGWXRHKB-UHFFFAOYSA-N
Compound name
1-(5-bromo-2-methoxyphenyl)cyclobutane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

284.00482 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.01210 146.9
[M+Na]+ 306.99404 156.2
[M-H]- 282.99754 154.8
[M+NH4]+ 302.03864 161.5
[M+K]+ 322.96798 148.9
[M+H-H2O]+ 267.00208 143.0
[M+HCOO]- 329.00302 164.9
[M+CH3COO]- 343.01867 196.5
[M+Na-2H]- 304.97949 152.7
[M]+ 284.00427 173.4
[M]- 284.00537 173.4
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