CID 11085110

Schembl4657978

Structural Information

Molecular Formula
C14H22O
SMILES
CC(C)(C)C1=CCC=C(C1=O)C(C)(C)C
InChI
InChI=1S/C14H22O/c1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6/h8-9H,7H2,1-6H3
InChIKey
DQHBPLVGFDOGMD-UHFFFAOYSA-N
Compound name
2,6-ditert-butylcyclohexa-2,5-dien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

206.16707 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.174346 147.4
[M+Na]+ 229.156288 155.0
[M-H]- 205.159794 151.4
[M+NH4]+ 224.200893 167.4
[M+K]+ 245.130228 153.1
[M+H-H2O]+ 189.164330 143.0
[M+HCOO]- 251.165271 166.3
[M+CH3COO]- 265.180921 189.7
[M+Na-2H]- 227.141736 152.4
[M]+ 206.16652142 148.3
[M]- 206.16761858 148.3
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