CID 94988243

2059908-45-9

Structural Information

Molecular Formula
C13H15ClO2
SMILES
C1CC[C@H]([C@@H](C1)C2=CC(=CC=C2)Cl)C(=O)O
InChI
InChI=1S/C13H15ClO2/c14-10-5-3-4-9(8-10)11-6-1-2-7-12(11)13(15)16/h3-5,8,11-12H,1-2,6-7H2,(H,15,16)/t11-,12+/m0/s1
InChIKey
UBMXBPQXGJCEKV-NWDGAFQWSA-N
Compound name
(1R,2R)-2-(3-chlorophenyl)cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

238.07605 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.08333 151.4
[M+Na]+ 261.06527 157.5
[M-H]- 237.06877 156.1
[M+NH4]+ 256.10987 169.0
[M+K]+ 277.03921 152.8
[M+H-H2O]+ 221.07331 145.7
[M+HCOO]- 283.07425 165.4
[M+CH3COO]- 297.08990 187.6
[M+Na-2H]- 259.05072 153.5
[M]+ 238.07550 148.5
[M]- 238.07660 148.5
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.