CID 12037527

Ns00054808

Structural Information

Molecular Formula
C11H20O3
SMILES
CC(C)(C)[C@H]1CC[C@@H]([C@H](C1)C(=O)O)O
InChI
InChI=1S/C11H20O3/c1-11(2,3)7-4-5-9(12)8(6-7)10(13)14/h7-9,12H,4-6H2,1-3H3,(H,13,14)/t7-,8-,9-/m0/s1
InChIKey
PYEOMDZPPRSCOZ-CIUDSAMLSA-N
Compound name
(1S,2S,5S)-5-tert-butyl-2-hydroxycyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

200.14125 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.148526 146.2
[M+Na]+ 223.130468 151.2
[M-H]- 199.133974 146.7
[M+NH4]+ 218.175073 164.4
[M+K]+ 239.104408 149.7
[M+H-H2O]+ 183.138510 141.9
[M+HCOO]- 245.139451 161.1
[M+CH3COO]- 259.155101 181.4
[M+Na-2H]- 221.115916 147.8
[M]+ 200.14070142 142.1
[M]- 200.14179858 142.1
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.