CID 160881

7078-98-0

Structural Information

Molecular Formula
C21H26O
SMILES
CC(C)(C)C1=CC(=CC2=CC=CC=C2)C=C(C1=O)C(C)(C)C
InChI
InChI=1S/C21H26O/c1-20(2,3)17-13-16(12-15-10-8-7-9-11-15)14-18(19(17)22)21(4,5)6/h7-14H,1-6H3
InChIKey
HCUWXYBKPSKTAB-UHFFFAOYSA-N
Compound name
4-benzylidene-2,6-ditert-butylcyclohexa-2,5-dien-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

498
Patents

294.19836 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.20564 171.3
[M+Na]+ 317.18758 178.4
[M-H]- 293.19108 178.1
[M+NH4]+ 312.23218 187.5
[M+K]+ 333.16152 173.7
[M+H-H2O]+ 277.19562 164.8
[M+HCOO]- 339.19656 189.4
[M+CH3COO]- 353.21221 206.0
[M+Na-2H]- 315.17303 174.4
[M]+ 294.19781 171.6
[M]- 294.19891 171.6
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