CID 66512

Einecs 201-439-2

Structural Information

Molecular Formula
C14H20O
SMILES
CC1=CC(=C(C(=C1)C(C)(C)C)C(=O)C)C
InChI
InChI=1S/C14H20O/c1-9-7-10(2)13(11(3)15)12(8-9)14(4,5)6/h7-8H,1-6H3
InChIKey
GSFYTAZYMJWICZ-UHFFFAOYSA-N
Compound name
1-(2-tert-butyl-4,6-dimethylphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

204.15141 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.158686 145.1
[M+Na]+ 227.140628 153.9
[M-H]- 203.144134 149.6
[M+NH4]+ 222.185233 165.4
[M+K]+ 243.114568 151.8
[M+H-H2O]+ 187.148670 140.4
[M+HCOO]- 249.149611 166.0
[M+CH3COO]- 263.165261 191.6
[M+Na-2H]- 225.126076 148.4
[M]+ 204.15086142 147.7
[M]- 204.15195858 147.7
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