CID 825316

24456-96-0

Structural Information

Molecular Formula
C11H14O2
SMILES
CC1=CC(=O)C(=CC1=O)C(C)(C)C
InChI
InChI=1S/C11H14O2/c1-7-5-10(13)8(6-9(7)12)11(2,3)4/h5-6H,1-4H3
InChIKey
QGICJTBKXZPCRA-UHFFFAOYSA-N
Compound name
2-tert-butyl-5-methylcyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

31
Patents

178.09938 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.10666 135.2
[M+Na]+ 201.08860 144.8
[M-H]- 177.09210 139.8
[M+NH4]+ 196.13320 156.4
[M+K]+ 217.06254 143.1
[M+H-H2O]+ 161.09664 130.9
[M+HCOO]- 223.09758 157.1
[M+CH3COO]- 237.11323 183.1
[M+Na-2H]- 199.07405 140.5
[M]+ 178.09883 136.7
[M]- 178.09993 136.7
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