CID 736943

17553-86-5

Structural Information

Molecular Formula
C10H12O2
SMILES
C[C@]12CCC(=O)C=C1CCC2=O
InChI
InChI=1S/C10H12O2/c1-10-5-4-8(11)6-7(10)2-3-9(10)12/h6H,2-5H2,1H3/t10-/m0/s1
InChIKey
FNYAZSZTENLTRT-JTQLQIEISA-N
Compound name
(7aS)-7a-methyl-2,3,6,7-tetrahydroindene-1,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

83
Patents

164.08372 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.090996 132.8
[M+Na]+ 187.072938 141.5
[M-H]- 163.076444 137.5
[M+NH4]+ 182.117543 158.5
[M+K]+ 203.046878 139.1
[M+H-H2O]+ 147.080980 128.7
[M+HCOO]- 209.081921 154.2
[M+CH3COO]- 223.097571 176.9
[M+Na-2H]- 185.058386 138.1
[M]+ 164.08317142 130.8
[M]- 164.08426858 130.8
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