CID 21218112

1-(bromomethyl)cyclohexane-1-carboxylic acid

Structural Information

Molecular Formula
C8H13BrO2
SMILES
C1CCC(CC1)(CBr)C(=O)O
InChI
InChI=1S/C8H13BrO2/c9-6-8(7(10)11)4-2-1-3-5-8/h1-6H2,(H,10,11)
InChIKey
MQQBFVCGZIBRCM-UHFFFAOYSA-N
Compound name
1-(bromomethyl)cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

220.00989 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.017166 142.0
[M+Na]+ 242.999108 150.5
[M-H]- 219.002614 146.2
[M+NH4]+ 238.043713 164.7
[M+K]+ 258.973048 140.4
[M+H-H2O]+ 203.007150 143.5
[M+HCOO]- 265.008091 158.4
[M+CH3COO]- 279.023741 181.0
[M+Na-2H]- 240.984556 148.1
[M]+ 220.00934142 156.2
[M]- 220.01043858 156.2
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