CID 65001

135525-66-5

Structural Information

Molecular Formula
C18H18N2O3
SMILES
CCC1=C(NC(=O)C(=C1)CCN2C(=O)C3=CC=CC=C3C2=O)C
InChI
InChI=1S/C18H18N2O3/c1-3-12-10-13(16(21)19-11(12)2)8-9-20-17(22)14-6-4-5-7-15(14)18(20)23/h4-7,10H,3,8-9H2,1-2H3,(H,19,21)
InChIKey
OIZHACWNMXZCRJ-UHFFFAOYSA-N
Compound name
2-[2-(5-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl)ethyl]isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

199
Patents

310.13174 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.13902 172.6
[M+Na]+ 333.12096 183.3
[M-H]- 309.12446 177.2
[M+NH4]+ 328.16556 187.4
[M+K]+ 349.09490 176.9
[M+H-H2O]+ 293.12900 164.5
[M+HCOO]- 355.12994 191.6
[M+CH3COO]- 369.14559 205.9
[M+Na-2H]- 331.10641 173.1
[M]+ 310.13119 174.9
[M]- 310.13229 174.9
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