CID 252692

1-(2,3,5,6-tetramethyl-phenyl)-ethanone

Structural Information

Molecular Formula
C12H16O
SMILES
CC1=CC(=C(C(=C1C)C(=O)C)C)C
InChI
InChI=1S/C12H16O/c1-7-6-8(2)10(4)12(9(7)3)11(5)13/h6H,1-5H3
InChIKey
JCNRSGPJXDRATR-UHFFFAOYSA-N
Compound name
1-(2,3,5,6-tetramethylphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

176.12012 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.12740 135.4
[M+Na]+ 199.10934 145.5
[M-H]- 175.11284 140.3
[M+NH4]+ 194.15394 156.9
[M+K]+ 215.08328 143.5
[M+H-H2O]+ 159.11738 130.7
[M+HCOO]- 221.11832 158.5
[M+CH3COO]- 235.13397 187.1
[M+Na-2H]- 197.09479 138.4
[M]+ 176.11957 138.2
[M]- 176.12067 138.2
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