CID 137965943

2230799-52-5

Structural Information

Molecular Formula
C13H13BrO2
SMILES
C1C[C@]2(C[C@@H]1[C@H]2C(=O)O)C3=CC=C(C=C3)Br
InChI
InChI=1S/C13H13BrO2/c14-10-3-1-9(2-4-10)13-6-5-8(7-13)11(13)12(15)16/h1-4,8,11H,5-7H2,(H,15,16)/t8-,11+,13+/m1/s1
InChIKey
RPYDJWOAYYXMIT-WLTAIBSBSA-N
Compound name
(1R,4R,5R)-1-(4-bromophenyl)bicyclo[2.1.1]hexane-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.0099 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.01718 159.8
[M+Na]+ 302.99912 169.5
[M-H]- 279.00262 165.9
[M+NH4]+ 298.04372 181.4
[M+K]+ 318.97306 161.5
[M+H-H2O]+ 263.00716 158.8
[M+HCOO]- 325.00810 174.7
[M+CH3COO]- 339.02375 173.2
[M+Na-2H]- 300.98457 165.7
[M]+ 280.00935 188.4
[M]- 280.01045 188.4
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

No patent data available for this compound.