CID 429208

Octahydro-1h-indene-1,7-dione

Structural Information

Molecular Formula
C9H12O2
SMILES
C1CC2CCC(=O)C2C(=O)C1
InChI
InChI=1S/C9H12O2/c10-7-3-1-2-6-4-5-8(11)9(6)7/h6,9H,1-5H2
InChIKey
QPYDYNMZXFQNEK-UHFFFAOYSA-N
Compound name
3,3a,4,5,6,7a-hexahydro-2H-indene-1,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

152.08372 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.09100 130.6
[M+Na]+ 175.07294 137.6
[M-H]- 151.07644 134.6
[M+NH4]+ 170.11754 154.6
[M+K]+ 191.04688 135.6
[M+H-H2O]+ 135.08098 126.0
[M+HCOO]- 197.08192 150.7
[M+CH3COO]- 211.09757 174.8
[M+Na-2H]- 173.05839 134.2
[M]+ 152.08317 126.4
[M]- 152.08427 126.4
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