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]+ 205.15869 145.1
[M+Na]+ 227.14063 153.9
[M-H]- 203.14413 149.6
[M+NH4]+ 222.18523 165.4
[M+K]+ 243.11457 151.8
[M+H-H2O]+ 187.14867 140.4
[M+HCOO]- 249.14961 166.0
[M+CH3COO]- 263.16526 191.6
[M+Na-2H]- 225.12608 148.4
[M]+ 204.15086 147.7
[M]- 204.15196 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