CID 78969583

4-tert-butyl-1-methoxycyclohexane-1-carboxylic acid

Structural Information

Molecular Formula
C12H22O3
SMILES
CC(C)(C)C1CCC(CC1)(C(=O)O)OC
InChI
InChI=1S/C12H22O3/c1-11(2,3)9-5-7-12(15-4,8-6-9)10(13)14/h9H,5-8H2,1-4H3,(H,13,14)
InChIKey
HISCQQWOVFFLOZ-UHFFFAOYSA-N
Compound name
4-tert-butyl-1-methoxycyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

214.15689 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.164166 150.0
[M+Na]+ 237.146108 155.0
[M-H]- 213.149614 151.6
[M+NH4]+ 232.190713 170.1
[M+K]+ 253.120048 154.4
[M+H-H2O]+ 197.154150 146.1
[M+HCOO]- 259.155091 166.0
[M+CH3COO]- 273.170741 185.3
[M+Na-2H]- 235.131556 153.5
[M]+ 214.15634142 148.1
[M]- 214.15743858 148.1
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.