CID 94841

20325-03-5

Structural Information

Molecular Formula
C12H20O
SMILES
CC(C)(C)C1CCC(CC1)(C#C)O
InChI
InChI=1S/C12H20O/c1-5-12(13)8-6-10(7-9-12)11(2,3)4/h1,10,13H,6-9H2,2-4H3
InChIKey
BPCZRRZEJCLZEW-UHFFFAOYSA-N
Compound name
4-tert-butyl-1-ethynylcyclohexan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

55
Patents

180.15141 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.15869 144.9
[M+Na]+ 203.14063 153.4
[M-H]- 179.14413 146.1
[M+NH4]+ 198.18523 164.5
[M+K]+ 219.11457 149.0
[M+H-H2O]+ 163.14867 135.5
[M+HCOO]- 225.14961 156.7
[M+CH3COO]- 239.16526 187.9
[M+Na-2H]- 201.12608 148.7
[M]+ 180.15086 136.1
[M]- 180.15196 136.1
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