CID 3058293

74926-91-3

Structural Information

Molecular Formula
C12H18O
SMILES
CCC1=C(C(=CC=C1)C(C)CC)O
InChI
InChI=1S/C12H18O/c1-4-9(3)11-8-6-7-10(5-2)12(11)13/h6-9,13H,4-5H2,1-3H3
InChIKey
WKMUONDKNHDXME-UHFFFAOYSA-N
Compound name
2-butan-2-yl-6-ethylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

14
Patents

178.13577 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.14305 140.5
[M+Na]+ 201.12499 147.9
[M-H]- 177.12849 143.0
[M+NH4]+ 196.16959 160.6
[M+K]+ 217.09893 145.4
[M+H-H2O]+ 161.13303 135.3
[M+HCOO]- 223.13397 161.8
[M+CH3COO]- 237.14962 182.9
[M+Na-2H]- 199.11044 144.1
[M]+ 178.13522 141.2
[M]- 178.13632 141.2
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