CID 124075

Casimiroin

Structural Information

Molecular Formula
C12H11NO4
SMILES
CN1C(=O)C=C(C2=C1C3=C(C=C2)OCO3)OC
InChI
InChI=1S/C12H11NO4/c1-13-10(14)5-9(15-2)7-3-4-8-12(11(7)13)17-6-16-8/h3-5H,6H2,1-2H3
InChIKey
DPXXJCMMMXZVSW-UHFFFAOYSA-N
Compound name
6-methoxy-9-methyl-[1,3]dioxolo[4,5-h]quinolin-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

30
Patents

233.0688 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.07608 146.6
[M+Na]+ 256.05802 161.2
[M+NH4]+ 251.10262 155.0
[M+K]+ 272.03196 157.6
[M-H]- 232.06152 151.0
[M+Na-2H]- 254.04347 150.4
[M]+ 233.06825 150.0
[M]- 233.06935 150.0
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