CID 78621

4906-22-3

Structural Information

Molecular Formula
C16H16O2
SMILES
CC1=CC(=C2C=C(C(=O)C(=C2)C)C)C=C(C1=O)C
InChI
InChI=1S/C16H16O2/c1-9-5-13(6-10(2)15(9)17)14-7-11(3)16(18)12(4)8-14/h5-8H,1-4H3
InChIKey
QDRFIDSUGRGGAY-UHFFFAOYSA-N
Compound name
4-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,6-dimethylcyclohexa-2,5-dien-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

941
Patents

240.11504 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.122316 150.5
[M+Na]+ 263.104258 160.8
[M-H]- 239.107764 158.4
[M+NH4]+ 258.148863 169.3
[M+K]+ 279.078198 156.5
[M+H-H2O]+ 223.112300 144.4
[M+HCOO]- 285.113241 172.5
[M+CH3COO]- 299.128891 196.8
[M+Na-2H]- 261.089706 151.7
[M]+ 240.11449142 150.7
[M]- 240.11558858 150.7
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