CID 12867

719-22-2

Structural Information

Molecular Formula
C14H20O2
SMILES
CC(C)(C)C1=CC(=O)C=C(C1=O)C(C)(C)C
InChI
InChI=1S/C14H20O2/c1-13(2,3)10-7-9(15)8-11(12(10)16)14(4,5)6/h7-8H,1-6H3
InChIKey
RDQSIADLBQFVMY-UHFFFAOYSA-N
Compound name
2,6-ditert-butylcyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

32
References

748
Patents

220.14633 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.15361 151.8
[M+Na]+ 243.13555 163.6
[M+NH4]+ 238.18015 159.2
[M+K]+ 259.10949 158.6
[M-H]- 219.13905 152.4
[M+Na-2H]- 241.12100 156.6
[M]+ 220.14578 153.8
[M]- 220.14688 153.8
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