CID 363105

Nsc627675

Structural Information

Molecular Formula
C16H22O2
SMILES
CC12CC(=O)C(C1(C(C(=O)C2)CC=C)C)CC=C
InChI
InChI=1S/C16H22O2/c1-5-7-11-13(17)9-15(3)10-14(18)12(8-6-2)16(11,15)4/h5-6,11-12H,1-2,7-10H2,3-4H3
InChIKey
RJZMMPOEPPYYEM-UHFFFAOYSA-N
Compound name
3a,6a-dimethyl-1,6-bis(prop-2-enyl)-1,3,4,6-tetrahydropentalene-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.16199 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.16927 155.6
[M+Na]+ 269.15121 164.9
[M-H]- 245.15471 160.2
[M+NH4]+ 264.19581 182.1
[M+K]+ 285.12515 159.9
[M+H-H2O]+ 229.15925 153.1
[M+HCOO]- 291.16019 175.9
[M+CH3COO]- 305.17584 195.8
[M+Na-2H]- 267.13666 156.0
[M]+ 246.16144 156.2
[M]- 246.16254 156.2
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

No patent data available for this compound.