CID 54438349

156469-00-0

Structural Information

Molecular Formula
C9H16O3
SMILES
C1CCC(CC1)C[C@H](C(=O)O)O
InChI
InChI=1S/C9H16O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h7-8,10H,1-6H2,(H,11,12)/t8-/m1/s1
InChIKey
WMHUKKRNWMPXKB-MRVPVSSYSA-N
Compound name
(2R)-3-cyclohexyl-2-hydroxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

121
Patents

172.10994 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.11722 139.5
[M+Na]+ 195.09916 142.6
[M-H]- 171.10266 139.2
[M+NH4]+ 190.14376 157.8
[M+K]+ 211.07310 141.4
[M+H-H2O]+ 155.10720 134.2
[M+HCOO]- 217.10814 155.5
[M+CH3COO]- 231.12379 174.2
[M+Na-2H]- 193.08461 141.2
[M]+ 172.10939 133.7
[M]- 172.11049 133.7
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