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

76
Patents

164.08372 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.09100 132.8
[M+Na]+ 187.07294 141.5
[M-H]- 163.07644 137.5
[M+NH4]+ 182.11754 158.5
[M+K]+ 203.04688 139.1
[M+H-H2O]+ 147.08098 128.7
[M+HCOO]- 209.08192 154.2
[M+CH3COO]- 223.09757 176.9
[M+Na-2H]- 185.05839 138.1
[M]+ 164.08317 130.8
[M]- 164.08427 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