CID 116748

1,2,3,4-tetrahydro-6,7-dimethyl-4a,9a-epoxyanthracene-9,10-dione

Structural Information

Molecular Formula
C16H16O3
SMILES
CC1=CC2=C(C=C1C)C(=O)C34CCCCC3(C2=O)O4
InChI
InChI=1S/C16H16O3/c1-9-7-11-12(8-10(9)2)14(18)16-6-4-3-5-15(16,19-16)13(11)17/h7-8H,3-6H2,1-2H3
InChIKey
OJNNGLAQBNGNSK-UHFFFAOYSA-N
Compound name
5,6-dimethyl-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-triene-2,9-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.10995 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.11723 158.5
[M+Na]+ 279.09917 169.8
[M-H]- 255.10267 168.0
[M+NH4]+ 274.14377 175.7
[M+K]+ 295.07311 168.0
[M+H-H2O]+ 239.10721 152.1
[M+HCOO]- 301.10815 174.3
[M+CH3COO]- 315.12380 171.2
[M+Na-2H]- 277.08462 165.5
[M]+ 256.10940 161.6
[M]- 256.11050 161.6
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

No patent data available for this compound.