CID 7309

2-tert-butyl-4-ethylphenol

Structural Information

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

2D Structure

compound 2d structure
5
Annotation Hits

2
References

6372
Patents

178.13577 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.143046 140.2
[M+Na]+ 201.124988 148.4
[M-H]- 177.128494 143.0
[M+NH4]+ 196.169593 160.6
[M+K]+ 217.098928 145.9
[M+H-H2O]+ 161.133030 135.6
[M+HCOO]- 223.133971 161.0
[M+CH3COO]- 237.149621 181.8
[M+Na-2H]- 199.110436 145.7
[M]+ 178.13522142 141.0
[M]- 178.13631858 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

literature stripe

Patent stripe

patents stripe