CID 224390

2-bromo-2-cyclohexylacetic acid

Structural Information

Molecular Formula
C8H13BrO2
SMILES
C1CCC(CC1)C(C(=O)O)Br
InChI
InChI=1S/C8H13BrO2/c9-7(8(10)11)6-4-2-1-3-5-6/h6-7H,1-5H2,(H,10,11)
InChIKey
HQZXUBBDWRDPCS-UHFFFAOYSA-N
Compound name
2-bromo-2-cyclohexylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

58
Patents

220.00989 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.017166 144.0
[M+Na]+ 242.999108 151.3
[M-H]- 219.002614 147.9
[M+NH4]+ 238.043713 164.7
[M+K]+ 258.973048 141.4
[M+H-H2O]+ 203.007150 144.4
[M+HCOO]- 265.008091 159.3
[M+CH3COO]- 279.023741 182.3
[M+Na-2H]- 240.984556 147.6
[M]+ 220.00934142 157.0
[M]- 220.01043858 157.0
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