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

328
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 128.7
[M+Na]+ 183.04165 139.5
[M-H]- 159.04515 134.3
[M+NH4]+ 178.08625 153.1
[M+K]+ 199.01559 136.7
[M+H-H2O]+ 143.04969 124.3
[M+HCOO]- 205.05063 153.1
[M+CH3COO]- 219.06628 177.8
[M+Na-2H]- 181.02710 134.3
[M]+ 160.05188 129.8
[M]- 160.05298 129.8
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