CID 17161

2460-77-7

Structural Information

Molecular Formula
C14H20O2
SMILES
CC(C)(C)C1=CC(=O)C(=CC1=O)C(C)(C)C
InChI
InChI=1S/C14H20O2/c1-13(2,3)9-7-12(16)10(8-11(9)15)14(4,5)6/h7-8H,1-6H3
InChIKey
ZZYASVWWDLJXIM-UHFFFAOYSA-N
Compound name
2,5-ditert-butylcyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

24
References

2701
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 147.9
[M+Na]+ 243.13555 156.7
[M-H]- 219.13905 152.4
[M+NH4]+ 238.18015 167.6
[M+K]+ 259.10949 154.8
[M+H-H2O]+ 203.14359 143.8
[M+HCOO]- 265.14453 167.3
[M+CH3COO]- 279.16018 192.0
[M+Na-2H]- 241.12100 152.6
[M]+ 220.14578 150.0
[M]- 220.14688 150.0
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