CID 6451677

41026-17-9

Structural Information

Molecular Formula
C13H18O4
SMILES
CC1(COC(=O)C2CC=CCC2C(=O)OC1)C
InChI
InChI=1S/C13H18O4/c1-13(2)7-16-11(14)9-5-3-4-6-10(9)12(15)17-8-13/h3-4,9-10H,5-8H2,1-2H3
InChIKey
ZNLDISJPOBTICN-UHFFFAOYSA-N
Compound name
4,4-dimethyl-3,5,7a,8,11,11a-hexahydro-2,6-benzodioxonine-1,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

238.12051 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.12779 196.6
[M+Na]+ 261.10973 197.6
[M-H]- 237.11323 196.2
[M+NH4]+ 256.15433 196.4
[M+K]+ 277.08367 195.9
[M+H-H2O]+ 221.11777 187.8
[M+HCOO]- 283.11871 197.1
[M+CH3COO]- 297.13436 197.6
[M+Na-2H]- 259.09518 198.4
[M]+ 238.11996 196.6
[M]- 238.12106 196.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe