CID 329302

Dehydrofarinosin

Structural Information

Molecular Formula
C15H16O3
SMILES
CC12CC3C(CC1C(=C)C(=O)C=C2)C(=C)C(=O)O3
InChI
InChI=1S/C15H16O3/c1-8-10-6-11-9(2)12(16)4-5-15(11,3)7-13(10)18-14(8)17/h4-5,10-11,13H,1-2,6-7H2,3H3
InChIKey
LXMUZMFQJGRVFW-UHFFFAOYSA-N
Compound name
8a-methyl-3,5-dimethylidene-4,4a,9,9a-tetrahydro-3aH-benzo[f][1]benzofuran-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

244.10994 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.11722 151.5
[M+Na]+ 267.09916 160.7
[M-H]- 243.10266 157.4
[M+NH4]+ 262.14376 174.0
[M+K]+ 283.07310 157.0
[M+H-H2O]+ 227.10720 147.3
[M+HCOO]- 289.10814 167.5
[M+CH3COO]- 303.12379 194.8
[M+Na-2H]- 265.08461 154.2
[M]+ 244.10939 149.0
[M]- 244.11049 149.0
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