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]+ 215.16417 150.0
[M+Na]+ 237.14611 155.0
[M-H]- 213.14961 151.6
[M+NH4]+ 232.19071 170.1
[M+K]+ 253.12005 154.4
[M+H-H2O]+ 197.15415 146.1
[M+HCOO]- 259.15509 166.0
[M+CH3COO]- 273.17074 185.3
[M+Na-2H]- 235.13156 153.5
[M]+ 214.15634 148.1
[M]- 214.15744 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.