CID 113242

4-tert-butyl-2-ethylphenol

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

71
Patents

178.13577 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.14305 140.2
[M+Na]+ 201.12499 148.4
[M-H]- 177.12849 143.0
[M+NH4]+ 196.16959 160.6
[M+K]+ 217.09893 145.9
[M+H-H2O]+ 161.13303 135.6
[M+HCOO]- 223.13397 161.0
[M+CH3COO]- 237.14962 181.8
[M+Na-2H]- 199.11044 145.7
[M]+ 178.13522 141.0
[M]- 178.13632 141.0
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

patents stripe