CID 16769509

732308-80-4

Structural Information

Molecular Formula
C13H15BrO2
SMILES
C1CCC(CC1)(C2=CC=C(C=C2)Br)C(=O)O
InChI
InChI=1S/C13H15BrO2/c14-11-6-4-10(5-7-11)13(12(15)16)8-2-1-3-9-13/h4-7H,1-3,8-9H2,(H,15,16)
InChIKey
JJVXUXDLDJORKK-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

282.02554 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.032816 157.4
[M+Na]+ 305.014758 165.7
[M-H]- 281.018264 164.6
[M+NH4]+ 300.059363 177.6
[M+K]+ 320.988698 154.6
[M+H-H2O]+ 265.022800 157.7
[M+HCOO]- 327.023741 173.7
[M+CH3COO]- 341.039391 192.1
[M+Na-2H]- 303.000206 162.5
[M]+ 282.02499142 171.4
[M]- 282.02608858 171.4
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