CID 7033869

Ec 606-257-0

Structural Information

Molecular Formula
C13H15NO3
SMILES
CC1(C2=C(C=C(C=C2)OC)C(=O)N(C1=O)C)C
InChI
InChI=1S/C13H15NO3/c1-13(2)10-6-5-8(17-4)7-9(10)11(15)14(3)12(13)16/h5-7H,1-4H3
InChIKey
PNHXAFOGUFWCJQ-UHFFFAOYSA-N
Compound name
7-methoxy-2,4,4-trimethylisoquinoline-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

233.1052 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.11248 147.8
[M+Na]+ 256.09442 158.9
[M-H]- 232.09792 151.9
[M+NH4]+ 251.13902 168.4
[M+K]+ 272.06836 156.4
[M+H-H2O]+ 216.10246 142.0
[M+HCOO]- 278.10340 167.7
[M+CH3COO]- 292.11905 194.1
[M+Na-2H]- 254.07987 153.2
[M]+ 233.10465 150.8
[M]- 233.10575 150.8
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