CID 68776

Cicloxilic acid

Structural Information

Molecular Formula
C13H16O3
SMILES
C1CC[C@@]([C@H](C1)C(=O)O)(C2=CC=CC=C2)O
InChI
InChI=1S/C13H16O3/c14-12(15)11-8-4-5-9-13(11,16)10-6-2-1-3-7-10/h1-3,6-7,11,16H,4-5,8-9H2,(H,14,15)/t11-,13+/m1/s1
InChIKey
VCZPUGSOJXZKIP-YPMHNXCESA-N
Compound name
cis-(1S,2R)-2-hydroxy-2-phenylcyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

12
References

88
Patents

220.10994 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.117216 149.9
[M+Na]+ 243.099158 154.8
[M-H]- 219.102664 153.4
[M+NH4]+ 238.143763 168.3
[M+K]+ 259.073098 151.9
[M+H-H2O]+ 203.107200 144.0
[M+HCOO]- 265.108141 167.2
[M+CH3COO]- 279.123791 181.8
[M+Na-2H]- 241.084606 153.8
[M]+ 220.10939142 144.4
[M]- 220.11048858 144.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe