CID 489939

Kalasinamide

Structural Information

Molecular Formula
C16H15NO3
SMILES
CC1=CC(=O)NC2=C(C3=CC=CC=C3C(=C12)OC)OC
InChI
InChI=1S/C16H15NO3/c1-9-8-12(18)17-14-13(9)15(19-2)10-6-4-5-7-11(10)16(14)20-3/h4-8H,1-3H3,(H,17,18)
InChIKey
UAOWKPPYWUJTPK-UHFFFAOYSA-N
Compound name
5,10-dimethoxy-4-methyl-1H-benzo[g]quinolin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

269.1052 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.11248 158.8
[M+Na]+ 292.09442 171.1
[M-H]- 268.09792 163.0
[M+NH4]+ 287.13902 176.2
[M+K]+ 308.06836 166.1
[M+H-H2O]+ 252.10246 151.2
[M+HCOO]- 314.10340 179.8
[M+CH3COO]- 328.11905 198.9
[M+Na-2H]- 290.07987 166.5
[M]+ 269.10465 164.2
[M]- 269.10575 164.2
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

No patent data available for this compound.