CID 83663181

1502179-62-5

Structural Information

Molecular Formula
C12H13BrO2
SMILES
C1C(CC1C(=O)O)CC2=CC=C(C=C2)Br
InChI
InChI=1S/C12H13BrO2/c13-11-3-1-8(2-4-11)5-9-6-10(7-9)12(14)15/h1-4,9-10H,5-7H2,(H,14,15)
InChIKey
GMWZMJIEANLADL-UHFFFAOYSA-N
Compound name
3-[(4-bromophenyl)methyl]cyclobutane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.0099 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.01718 144.6
[M+Na]+ 290.99912 153.3
[M-H]- 267.00262 152.1
[M+NH4]+ 286.04372 158.0
[M+K]+ 306.97306 145.3
[M+H-H2O]+ 251.00716 139.7
[M+HCOO]- 313.00810 162.4
[M+CH3COO]- 327.02375 195.0
[M+Na-2H]- 288.98457 149.3
[M]+ 268.00935 169.3
[M]- 268.01045 169.3
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

No patent data available for this compound.