CID 85312443

2580199-40-0

Structural Information

Molecular Formula
C13H20O3
SMILES
COC(=O)C12CCCCCC1CC(=O)CC2
InChI
InChI=1S/C13H20O3/c1-16-12(15)13-7-4-2-3-5-10(13)9-11(14)6-8-13/h10H,2-9H2,1H3
InChIKey
UQKNPEUNVZXMSI-UHFFFAOYSA-N
Compound name
methyl 2-oxo-3,4,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene-4a-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

224.14125 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.14853 147.3
[M+Na]+ 247.13047 149.9
[M-H]- 223.13397 151.5
[M+NH4]+ 242.17507 166.7
[M+K]+ 263.10441 151.8
[M+H-H2O]+ 207.13851 142.8
[M+HCOO]- 269.13945 162.7
[M+CH3COO]- 283.15510 189.3
[M+Na-2H]- 245.11592 150.7
[M]+ 224.14070 140.2
[M]- 224.14180 140.2
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

No patent data available for this compound.