CID 89460

21170-10-5

Structural Information

Molecular Formula
C10H14O2
SMILES
CC12CC(=O)CC1(CC(=O)C2)C
InChI
InChI=1S/C10H14O2/c1-9-3-7(11)5-10(9,2)6-8(12)4-9/h3-6H2,1-2H3
InChIKey
KGZWVKASYOPUET-UHFFFAOYSA-N
Compound name
3a,6a-dimethyl-1,3,4,6-tetrahydropentalene-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

88
Patents

166.09938 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.106656 134.7
[M+Na]+ 189.088598 144.3
[M-H]- 165.092104 139.7
[M+NH4]+ 184.133203 164.0
[M+K]+ 205.062538 141.9
[M+H-H2O]+ 149.096640 132.1
[M+HCOO]- 211.097581 156.7
[M+CH3COO]- 225.113231 177.2
[M+Na-2H]- 187.074046 139.1
[M]+ 166.09883142 133.8
[M]- 166.09992858 133.8
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