CID 642540

1988-11-0

Structural Information

Molecular Formula
C12H16O2
SMILES
CC(C)C1=CC(=O)C=C(C1=O)C(C)C
InChI
InChI=1S/C12H16O2/c1-7(2)10-5-9(13)6-11(8(3)4)12(10)14/h5-8H,1-4H3
InChIKey
DDXYWFGBQZICBD-UHFFFAOYSA-N
Compound name
2,6-di(propan-2-yl)cyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

283
Patents

192.11504 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.122316 139.9
[M+Na]+ 215.104258 148.0
[M-H]- 191.107764 144.1
[M+NH4]+ 210.148863 160.2
[M+K]+ 231.078198 146.5
[M+H-H2O]+ 175.112300 134.9
[M+HCOO]- 237.113241 161.0
[M+CH3COO]- 251.128891 188.3
[M+Na-2H]- 213.089706 141.4
[M]+ 192.11449142 141.0
[M]- 192.11558858 141.0
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