CID 96159

2-methyl-1,3-indandione

Structural Information

Molecular Formula
C10H8O2
SMILES
CC1C(=O)C2=CC=CC=C2C1=O
InChI
InChI=1S/C10H8O2/c1-6-9(11)7-4-2-3-5-8(7)10(6)12/h2-6H,1H3
InChIKey
VBTBCNRVYWGDPP-UHFFFAOYSA-N
Compound name
2-methylindene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

298
Patents

160.05243 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.05971 130.7
[M+Na]+ 183.04165 143.8
[M+NH4]+ 178.08625 140.1
[M+K]+ 199.01559 138.9
[M-H]- 159.04515 132.8
[M+Na-2H]- 181.02710 136.2
[M]+ 160.05188 133.1
[M]- 160.05298 133.1
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